(3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate

C52H62N12O10 — CID 161371734

IUPAC(3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](CC(=O)[C@@H](N)Cc2ccccc2)C1O.CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C1O
InChIInChI=1S/C30H34N6O6.C22H28N6O4/c1-35(2)27-25-28(32-17-31-27)36(18-33-25)29-26(39)21(24(15-37)42-29)14-23(38)22(13-19-9-5-3-6-10-19)34-30(40)41-16-20-11-7-4-8-12-20;1-27(2)20-18-21(25-11-24-20)28(12-26-18)22-19(31)14(17(10-29)32-22)9-16(30)15(23)8-13-6-4-3-5-7-13/h3-12,17-18,21-22,24,26,29,37,39H,13-16H2,1-2H3,(H,34,40);3-7,11-12,14-15,17,19,22,29,31H,8-10,23H2,1-2H3/t21-,22-,24+,26?,29+;14-,15-,17+,19?,22+/m00/s1
InChIKeyVQNXUVQZKHZAAW-XIUKGRPWSA-N
MW1015.14 g/mol
LogP2.54
Rot. Bonds19

About (3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate

(3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 161371734) has the molecular formula C52H62N12O10 and a molecular weight of 1015.14 g/mol. Its IUPAC name is (3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name(3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID161371734
Molecular FormulaC52H62N12O10
Molecular Weight1015.14 g/mol
Exact Mass1014.47
IUPAC Name(3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](CC(=O)[C@@H](N)Cc2ccccc2)C1O.CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C1O
InChIInChI=1S/C30H34N6O6.C22H28N6O4/c1-35(2)27-25-28(32-17-31-27)36(18-33-25)29-26(39)21(24(15-37)42-29)14-23(38)22(13-19-9-5-3-6-10-19)34-30(40)41-16-20-11-7-4-8-12-20;1-27(2)20-18-21(25-11-24-20)28(12-26-18)22-19(31)14(17(10-29)32-22)9-16(30)15(23)8-13-6-4-3-5-7-13/h3-12,17-18,21-22,24,26,29,37,39H,13-16H2,1-2H3,(H,34,40);3-7,11-12,14-15,17,19,22,29,31H,8-10,23H2,1-2H3/t21-,22-,24+,26?,29+;14-,15-,17+,19?,22+/m00/s1
InChIKeyVQNXUVQZKHZAAW-XIUKGRPWSA-N
XLogP2.54
TPSA291.55 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.14
LogP ≤ 52.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze (3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,5R)-4-acetyloxy-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]oxolan-2-yl]methyl benzoate;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
CID 158534881
(2S)-2-amino-N-[(2S,3S)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
CID 134692731
2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;dihydrochloride
CID 2724364
[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-acetamido-3-phenylpropanoate
CID 118074007
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11251010
(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid
CID 22828225
(2R)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 101259169
2-amino-3-(4-azidophenyl)-N-[5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 53463361
2-amino-3-(4-azidophenyl)-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 71576432
(2R,3R,4S,5R)-2-[6-[benzyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11326199
(2S)-2-amino-N-[(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-phenylpropanamide
CID 131876900

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of (3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate (CID 161371734) is (3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for (3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for (3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate is CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](CC(=O)[C@@H](N)Cc2ccccc2)C1O.CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C1O.
What is the InChIKey of (3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is VQNXUVQZKHZAAW-XIUKGRPWSA-N. The full InChI is InChI=1S/C30H34N6O6.C22H28N6O4/c1-35(2)27-25-28(32-17-31-27)36(18-33-25)29-26(39)21(24(15-37)42-29)14-23(38)22(13-19-9-5-3-6-10-19)34-30(40)41-16-20-11-7-4-8-12-20;1-27(2)20-18-21(25-11-24-20)28(12-26-18)22-19(31)14(17(10-29)32-22)9-16(30)15(23)8-13-6-4-3-5-7-13/h3-12,17-18,21-22,24,26,29,37,39H,13-16H2,1-2H3,(H,34,40);3-7,11-12,14-15,17,19,22,29,31H,8-10,23H2,1-2H3/t21-,22-,24+,26?,29+;14-,15-,17+,19?,22+/m00/s1.
What are the key properties of (3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate?
(3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 1015.14 g/mol, XLogP of 2.54, 19 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-4-phenylbutan-2-one;benzyl N-[(2S)-4-[(2S,3R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 161371734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).