C50H60N5O10P Cytidine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ -O- (2-methoxyethyl)- 5-methyl-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramide] (ACI)

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C50H60N5O10P Cytidine, N-benzoyl-5′ -O- [bis (4-methoxyphenyl)phenylmethyl] -2′ -O- (2-methoxyethyl)- 5-methyl-, 3′ - [2-cyanoethyl N, N-bis (1-methylethyl) phosphoramide] (ACI)

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Product Detail

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CAS Registry Number

163759-94-2

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Molecular Luj 922.01 ib -
pKa (Predicted) 8.59 ± 0.40 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

Canonical SMILES

N#CCCOP(OC(N2C=C(C(= NC2=O))NC(=O)C=3C=CC=CC3)C)C1OCCOC)COC(C=4C=CC=CC4)(C5=CC =C(OC)C=C5)C6=CC=C(OC)C=C 6)N(C(C)C)C(C)C

Isomeric SMILES

C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OCCOC)[C@@ H](O1)N2C(=O)N=C(NC(=O)C3=CC=CC=C3)C(C)=C2)(C4=CC=C(OC)C=C4)(C5= CC=C(OC)C=C5)C6=CC=CC=C6

InChI

InChI = 1S/C50H60N5O10P/c1-34(2)55(35(3)4)66(63-29-15-28-51)65-44-43(33-62-50(38-18-13- 10-14-19-38,39-20-24-41(59-7)25-21-39 )40-22-26-42(60-8)27-23-40)64-48(45( 44) 61-31-30-58-6)54-32-36(5)46(53-49(54)57)52-47(56)37-16-11-9-12-17-37/ h9-14,16-27,32,34-35,43-45,48H,15,29-31,33H2,1-8H3,(H,52,53,56,57) /t43-,44-, 45-,48-,66?/m1/s1

InChI Key

FLIGVMLIIDVDSN-GICDFOIUSA-N

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Cytidine,Nbenzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2′ -O-(2-methoxyethyl)-5-methyl-, 3′ - [2-cyanoethyl bis(1-methylethyl) phosphoramide] (9CI); 12: PN: WO03084478 PAGE: 57 thov DNA; 14: PN: US20030170636 PAGE: 17 thov DNA; 15: NP: U

S20030211606 PAGE: 19 thov DNA; 15: PN: US20030212017 PAGE: 19 thov DNA; 16: PN: US20040005569 PAGE: 22 thov DNA; 17: PN: US20040006030 PAGE: 23 thov DNA; 17: PN: US20040014049 PAGE: 20 thov DNA; 18: PN: US20040014047 PAG E: 20 thov DNA; 18: PN: US20040014048 PAGE: 20 thov DNA; 18: PN: US20040014050 PAGE: 20 thov DNA; 19: NP: U

S20030171313 PAGE: 9 thov DNA; 19: PN: US20030198965 PAGE: 20 thov DNA; 19: PN: US20040005565 PAGE: 17- 22 thov DNA; 19: PN: US20040005570 PAGE: 20 thov DNA; 19: PN: US20040014051 PAGE: 22 thov DNA; 20: PIB: US20040014699 PAG

E: 20 thov DNA; 21: PN: US20040006029 PAGE: 23 thov DNA; 21: PN: WO03106645 PAGE: 72 thov DNA; 61: PIB: US20030

166592 PAGE: 15 thov DNA; 7: PN: WO2005006958 PAGE: 62 thov DNA; 84: PN: US20040171566 PAGE: 18 thov DNA; 92:

PN: US20040005707 PAGE: 20 thov DNA; 9: PN: WO2005007825 PAGE: 62 thov DNA;N4-Benzoyl-2'-O-methoxyethyl-5-O- dimethoxytrityl-5-methylcytidine-3′ -phosphoramide;N4-Benzoyl-2'-O-methoxyethyl-5'-O-dimethoxytrityl-5-methylcytidine-3' - amidite

Kev sim Spectra

Spectra muaj
13 C NMR
Hetero NMR

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Tshuaj lom neeg
Tshuaj
Lipinski
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Tshuaj lom neeg

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Bioconcentration Factor 171 pH 1; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1250 pH 2; Kub: 25 ° C (1) ACD
Bioconcentration Factor 4 7600 pH 3; Kub: 25 ° C (1) ACD
Bioconcentration Factor 6.44x105 pH 4; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 5; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 6; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.00 x 106 pH 7; Kub: 25 ° C (1) ACD
Bioconcentration Factor 7.79 x 105 pH 8; Kub: 25 ° C (1) ACD
Bioconcentration Factor 1.63 x 105 pH 9; Kub: 25 ° C (1) ACD
Bioconcentration Factor 3 0800 pH 10; Kub: 25 ° C (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Tshuaj

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc 106 pH 1; Kub: 25 ° C (1) ACD
Koc 773 ib pH 2; Kub: 25 ° C (1) ACD
Koc 295 00 Nws pH 3; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Koc 3.99 x 105 pH 4; Kub: 25 ° C (1) ACD
Koc 8.02 x 105 pH 5; Kub: 25 ° C (1) ACD
Koc 8.70 x 105 pH 6; Kub: 25 ° C (1) ACD
Koc 8.16 x 105 pH 7; Kub: 25 ° C (1) ACD
Koc 4.83 x 105 pH 8; Kub: 25 ° C (1) ACD
Koc 1.01 x 105 pH 9; Kub: 25 ° C (1) ACD
Koc Xyoo 19100 pH 10; Kub: 25 ° C (1) ACD
logD 4.48 ib pH 1; Kub: 25 ° C (1) ACD
logD 5.34 ib pH 2; Kub: 25 ° C (1) ACD
logD 6.92 ib pH 3; Kub: 25 ° C (1) ACD
logD 8.06 ib pH 4; Kub: 25 ° C (1) ACD
logD 8.36 ib pH 5; Kub: 25 ° C (1) ACD
logD 8.39 ib pH 6; Kub: 25 ° C (1) ACD
logD 8.37 ib pH 7; Kub: 25 ° C (1) ACD
logD 8.14 ib pH 8; Kub: 25 ° C (1) ACD
logD 7.46 ib pH 9; Kub: 25 ° C (1) ACD
logD 6.73 ib pH 10; Kub: 25 ° C (1) ACD
logP 8.401 ± 0.723 Kub: 25 ° C (1) ACD
Mass Intrinsic Solubility 1.4 x 10-4 g / L Kub: 25 ° C (1) ACD
Loj Solubility 1.1g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 0.16 g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 4.1 x 10-3 g/L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 3.0 x 10-4 g/L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 1.5 x 10-4 g / L pH 5; Kub: 25 ° C (1) ACD
Loj Solubility 1.4 x 10-4 g / L pH 6; Kub: 25 ° C (1) ACD
Loj Solubility 1.5 x 10-4 g / L pH 7; Kub: 25 ° C (1) ACD
Loj Solubility 2.5 x 10-4 g / L pH 8; Kub: 25 ° C (1) ACD
Loj Solubility 1.2 x 10-3 g / L pH 9; Kub: 25 ° C (1) ACD
Loj Solubility 6.3 x 10-3 g / L pH 10; Kub: 25 ° C (1) ACD
Loj Solubility 1.5 x 10-4 g / L Unbuffered Dej pH 6.97; Kub: 25 ° C (1) ACD
Molar Intrinsic Solubility 1.5 x 10-7 mol / L Kub: 25 ° C (1) ACD
Molar Solubility 1.2 x 10-3 mol / L pH 1; Kub: 25 ° C (1) ACD

 

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Molar Solubility 1.7 x 10-4 mol / L pH 2; Kub: 25 ° C (1) ACD
Molar Solubility 4.4 x 10-6 mol / L pH 3; Kub: 25 ° C (1) ACD
Molar Solubility 3.2 x 10-7 mol / L pH 4; Kub: 25 ° C (1) ACD
Molar Solubility 1.6 x 10-7 mol / L pH 5; Kub: 25 ° C (1) ACD
Molar Solubility 1.5 x 10-7 mol / L pH 6; Kub: 25 ° C (1) ACD
Molar Solubility 1.6 x 10-7 mol / L pH 7; Kub: 25 ° C (1) ACD
Molar Solubility 2.7 x 10-7 mol / L pH 8; Kub: 25 ° C (1) ACD
Molar Solubility 1.3 x 10-6 mol / L pH 9; Kub: 25 ° C (1) ACD
Molar Solubility 6.8 x 10-6 mol / L pH 10; Kub: 25 ° C (1) ACD
Molar Solubility 1.6 x 10-7 mol / L Unbuffered Dej pH 6.97; Kub: 25 ° C (1) ACD
Molecular Luj 922.01 ib    
pKa 8.59 ± 0.40 Feem ntau acidic kub: 25 ° C (1) ACD
pKa 3.87 ± 0.20 Qhov kub thiab txias tshaj plaws: 25 ° C (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Lipinski

Khoom Tus nqi Qhov xwm txheej Qhov chaw
Dawb Rotatable Bonds 22 (1) ACD
H Txais 15 (1) ACD
H Pub 1 (1) ACD
H Pub/Acceptor Sum 16 (1) ACD
logP 8.401 ± 0.723 Kub: 25 ° C (1) ACD
Molecular Luj 922.01 ib

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Cov qauv ntsig txog

Khoom Tus nqi Cov xwm txheej Source
Polar Surface Area 176 A 2 (1) ACD

(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR


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