![C44H53FN7O8 Guanosine, 5′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2′ -deoxy-2′ - fluoro-N-(2-methyl-1-oxopropyl)-, 3′ - [2-cyanoethyl N, N-bis(1-methylphoramite) AC](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C44H53FN7O8 Guanosine, 5′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2′ -deoxy-2′ - fluoro-N-(2-methyl-1-oxopropyl)-, 3′ - [2-cyanoethyl N, N-bis(1-methyl phosphate) Feature AC](https://cdn.globalso.com/nvchem/C44H53FN7O8.png)
C44H53FN7O8 Guanosine, 5′ -O- [bis (4-methoxyphenyl) phenylmethyl] -2′ -deoxy-2′ - fluoro-N-(2-methyl-1-oxopropyl)-, 3′ - [2-cyanoethyl N, N-bis(1-methylphoramite) AC
CAS Registry Number
144089-97-4
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 857.91 ib | - |
| pKa (Predicted) | 9.16 ± 0.20 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES
N#CCCOP(OC1C(F)C(OC1COC(C=2C=CC=CC2)C3=CC=C(OC)C=C3)C4=CC=C(OC)C=C4)N5C= NC=6C(=O)N=C(NC(=O)C(C)C)C)NC65)N(C(C))
Isomeric SMILES
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](F)[C@@H](O1)N2C3=C(N=C2)C(=O)N=C(C(C(C)C)=O)N3)(C4)= =C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI = 1S/C44H53FN7O8P/c1-27(2)40(53)49-43-48-39-37(41(54)50-43)47-26-51(39)42-36(45)38(60-61(58-24-429)(58-24-429(58-24-42) 6) 35(59-42)25-57-44(30-13-10-9-11-14-30,31-15-19-33(55-7)20-16- 31) 32-17-21-34(56-8)22-18-32/h9-11,13-22,26-29,35-36,38,42H,12, 24-25H2,1-8H3,(H2,48,49,50,53,54)/t35-,36-,38-,42-,61?/m1/s1
InChI Key
KJFUMXZZVYMQEU-AOCJBPQJSA-N
1 Lwm Lub Npe rau Cov Khoom no
Guanosine, 5'-O- [bis (4-methoxyphenyl) phenylmethyl] -2' -deoxy-2' -fluoro-N-(2-methyl-1-oxopropyl)-, 3′ - [2-cyanoethyl bis (1-methyl ethyl)phosphoramide] (9CI)
Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Lipinski
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 298 | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | ib 6350 | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 5 7800 | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.76 x 105 | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.21 x 105 | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.26 x 105 | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.24 x 105 | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 2.03 x 105 | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.04 x 105 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 19300 Nws | pH 10; Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Cov Khoom Muag Khoom Muag Khoom Muag |
| Koc 312 pH 1; Kub: 25 ° C (1) ACD |
| Koc 6630 pH 2; Kub: 25 ° C (1) ACD |
| Koc 60400 pH 3; Kub: 25 ° C (1) ACD |
| Koc 1.84 x 105 pH 4; Kub: 25 ° C (1) ACD |
| Koc 2.31 x 105 pH 5; Kub: 25 ° C (1) ACD |
| Koc 2.37 x 105 pH 6; Kub: 25 ° C (1) ACD |
| Koc 2.35 x 105 pH 7; Kub: 25 ° C (1) ACD |
| Koc 2.12 x 105 pH 8; Kub: 25 ° C (1) ACD |
| Koc 1.08 x 105 pH 9; Kub: 25 ° C (1) ACD |
| Koc 20200 pH 10; Kub: 25 ° C (1) ACD |
| logD 4.47 pH 1; Kub: 25 ° C (1) ACD |
| logD 5.80 pH 2; Kub: 25 ° C (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| logD | 6.76 ib | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 7.24 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 7.34 ib | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 7.35 Nws | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 7.35 Nws | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 7.30 Nws | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 7.01 Nws | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 6.28 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 7.351 ± 0.713 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 3.0 x 10-5 g/L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.022 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.0 x 10-3 g/L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.2 x 10-4 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.9 x 10-5 g / L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.1 x 10-5 g/L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.0 x 10-5 g/L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.0 x 10-5 g/L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.3 x 10-5 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 6.5 x 10-5 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.5 x 10-4 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 3.0 x 10-5 g/L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 3.5 x 10-8 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.6 x 10-5 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.2 x 10-6 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.4 x 10-7 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.5 x 10-8 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.6 x 10-8 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.5 x 10-8 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.5 x 10-8 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.9 x 10-8 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 7.6 x 10-8 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.1 x 10-7 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 3.5 x 10-8 mol / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 857.91 ib | ||
| pKa | 9.16 ± 0.20 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | 3.45 ± 0.70 | 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)
| Khoom | Tus nqi | Cov xwm txheej Source |
| Polar Surface Area | 184 A 2 | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 18 | (1) ACD | |
| H Txais | 15 | (1) ACD | |
| H Pub | 2 | (1) ACD | |
| H Pub/Acceptor Sum | 17 | (1) ACD | |
| logP | 7.351 ± 0.713 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 857.91 ib |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
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