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)22-9-13-6-3-5-121-4 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

3 Lwm Lub Npe rau Cov Khoom no

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

Cov khoom muaj
Tshuaj lom neeg
Tshuaj
Qhov ntom
Lipinski
Cov qauv ntsig txog

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