C21H21N3O6 Thymidine, α - [(1-naphthalenylmethyl)amino]- α -oxo- (ACI)

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Product Detail

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CAS Registry Number

1262015-90-6

Cov khoom tseem ceeb ntawm lub cev	Tus nqi	Qhov xwm txheej
Molecular Luj	411.41 ib	-
Ceev (Predicted)	1.460 ± 0.06 g / cm3	Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted)	8.23 ± 0.10	Feem ntau acidic kub: 25 ° C

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Canonical SMILES

O=C1NC(=O)N(C=C1C(=O)NCC2=CC=CC=3C=CC=CC32)C4OC(CO)C(O)C4

Isomeric SMILES

O=C1N(C=C(C(NCC=2C3=C(C=CC2)C=CC=C3)=O)C(=O)N1)[C@@H]4O[C@H](CO ) [C@@H](O)C4

InChI

InChI = 1S/C21H21N3O6/c25-11-17-16(26)8-18(30-17)24-10-15(20(28)23-21(24)29)19(27)22-9- 13-6-3-5-12-4-1-2-7-14(12)13/h1- 7,10,16-18,25-26H,8-9,11H2,(H,22,27 )(H,23,28,29)/t16-,17+,18+/m0/s1

InChI Key

UUDHOSZAWIHGTB-RCCFBDPRSA-N

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α-[(1-Naphthalenylmethyl)amino]- α-oxothymidine (ACI); (Npaj); 87: PN: WO2020081510 SEQID: 87 tau txais sequence

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Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
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Tshuaj lom neeg

Khoom	Tus nqi	Qhov xwm txheej	Qhov chaw
Bioconcentration Factor	3.23	pH 1; Kub: 25 ° C	(1) ACD
Bioconcentration Factor	3.23	pH 2; Kub: 25 ° C	(1) ACD
Bioconcentration Factor	3.23	pH 3; Kub: 25 ° C	(1) ACD
Bioconcentration Factor	3.23	pH 4; Kub: 25 ° C	(1) ACD
Bioconcentration Factor	3.23	pH 5; Kub: 25 ° C	(1) ACD
Bioconcentration Factor	3.19 ib	pH 6; Kub: 25 ° C	(1) ACD
Bioconcentration Factor	2.85 ib	pH 7; Kub: 25 ° C	(1) ACD
Bioconcentration Factor	1.40 Nws	pH 8; Kub: 25 ° C	(1) ACD
Bioconcentration Factor	1.0	pH 9; Kub: 25 ° C	(1) ACD
Bioconcentration Factor	1.0	pH 10; Kub: 25 ° C	(1) ACD

Tshuaj

Cov Khoom Muag Khoom Muag Khoom Muag

Koc 80.5 pH 1; Kub: 25 ° C (1) ACD

Koc 80.5 pH 2; Kub: 25 ° C (1) ACD

Koc 80.5 pH 3; Kub: 25 ° C (1) ACD

Koc 80.5 pH 4; Kub: 25 ° C (1) ACD

Koc 80.4 pH 5; Kub: 25 ° C (1) ACD

Koc 79.5 pH 6; Kub: 25 ° C (1) ACD

Koc 71.1 pH 7; Kub: 25 ° C (1) ACD

Koc 34.9 pH 8; Kub: 25 ° C (1) ACD

Koc 6.35 pH 9; Kub: 25 ° C (1) ACD

Koc 1.39 pH 10; Kub: 25 ° C (1) ACD

logD 0.97 pH 1; Kub: 25 ° C (1) ACD

logD 0.97 pH 2; Kub: 25 ° C (1) ACD

Khoom	Tus nqi	Qhov xwm txheej	Qhov chaw
logD	0.97 ib	pH 3; Kub: 25 ° C	(1) ACD
logD	0.97 ib	pH 4; Kub: 25 ° C	(1) ACD
logD	0.97 ib	pH 5; Kub: 25 ° C	(1) ACD
logD	0.97 ib	pH 6; Kub: 25 ° C	(1) ACD
logD	0.92 ib	pH 7; Kub: 25 ° C	(1) ACD
logD	0.61 ib	pH 8; Kub: 25 ° C	(1) ACD
logD	-0.13	pH 9; Kub: 25 ° C	(1) ACD
logD	-0.79	pH 10; Kub: 25 ° C	(1) ACD
logP	0.973 ± 0.586	Kub: 25 ° C	(1) ACD
Mass Intrinsic Solubility	5.3 x 10-3 g / L	Kub: 25 ° C	(1) ACD
Loj Solubility	5.3 x 10-3 g / L	pH 1; Kub: 25 ° C	(1) ACD
Loj Solubility	5.3 x 10-3 g / L	pH 2; Kub: 25 ° C	(1) ACD
Loj Solubility	5.3 x 10-3 g / L	pH 3; Kub: 25 ° C	(1) ACD
Loj Solubility	5.3 x 10-3 g / L	pH 4; Kub: 25 ° C	(1) ACD
Loj Solubility	5.3 x 10-3 g / L	pH 5; Kub: 25 ° C	(1) ACD
Loj Solubility	5.3 x 10-3 g / L	pH 6; Kub: 25 ° C	(1) ACD
Loj Solubility	5.8 x 10-3 g / L	pH 7; Kub: 25 ° C	(1) ACD
Loj Solubility	0.012 g / L	pH 8; Kub: 25 ° C	(1) ACD
Loj Solubility	0.066 g / L	pH 9; Kub: 25 ° C	(1) ACD
Loj Solubility	0.30 g / L	pH 10; Kub: 25 ° C	(1) ACD
Loj Solubility	5.3 x 10-3 g / L	Unbuffered Dej pH 6.37; Kub: 25 ° C	(1) ACD
Molar Intrinsic Solubility	1.3 x 10-5 mol / L	Kub: 25 ° C	(1) ACD
Molar Solubility	1.3 x 10-5 mol / L	pH 1; Kub: 25 ° C	(1) ACD
Molar Solubility	1.3 x 10-5 mol / L	pH 2; Kub: 25 ° C	(1) ACD
Molar Solubility	1.3 x 10-5 mol / L	pH 3; Kub: 25 ° C	(1) ACD
Molar Solubility	1.3 x 10-5 mol / L	pH 4; Kub: 25 ° C	(1) ACD
Molar Solubility	1.3 x 10-5 mol / L	pH 5; Kub: 25 ° C	(1) ACD
Molar Solubility	1.3 x 10-5 mol / L	pH 6; Kub: 25 ° C	(1) ACD
Molar Solubility	1.4 x 10-5 mol / L	pH 7; Kub: 25 ° C	(1) ACD
Molar Solubility	2.9 x 10-5 mol / L	pH 8; Kub: 25 ° C	(1) ACD
Molar Solubility	1.6 x 10-4 mol / L	pH 9; Kub: 25 ° C	(1) ACD
Molar Solubility	7.4 x 10-4 mol / L	pH 10; Kub: 25 ° C	(1) ACD

Khoom	Tus nqi	Qhov xwm txheej	Qhov chaw
Molar Solubility	1.3 x 10-5 mol / L	Unbuffered Dej pH 6.37; Kub: 25 ° C	(1) ACD
Molecular Luj	411.41 ib
pKa	8.23 ± 0.10	Feem ntau acidic kub: 25 ° C	(1) ACD
pKa	-1.90 ± 0.20	Qhov kub thiab txias tshaj plaws: 25 ° C	(1) ACD

Qhov ntom

Khoom	Tus nqi	Qhov xwm txheej	Qhov chaw
Qhov ntom	1.460 ± 0.06 g / cm3	Kub: 20 ° C; Xov: 760 Torr	(1) ACD
Molar Volume	281.6 ± 3.0 cm3 / mol	Kub: 20 ° C; Xov: 760 Torr	(1) ACD

Lipinski

Khoom	Tus nqi	Qhov xwm txheej	Qhov chaw
Dawb Rotatable Bonds	7		(1) ACD
H Txais	9		(1) ACD
H Pub	4		(1) ACD
H Pub/Acceptor Sum	13		(1) ACD
logP	0.973 ± 0.586	Kub: 25 ° C	(1) ACD
Molecular Luj	411.41 ib