(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid

C34H31N7O8 — CID 22828225

IUPAC(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C34H31N7O8/c42-26-24(39-31(44)23(16-20-10-4-1-5-11-20)38-34(47)48-17-21-12-6-2-7-13-21)27(33(45)46)49-32(26)41-19-37-25-28(35-18-36-29(25)41)40-30(43)22-14-8-3-9-15-22/h1-15,18-19,23-24,26-27,32,42H,16-17H2,(H,38,47)(H,39,44)(H,45,46)(H,35,36,40,43)/t23-,24-,26+,27-,32+/m0/s1
InChIKeyHYSJEJISOJZMBD-BLBJMGKQSA-N
MW665.66 g/mol
LogP2.44
Rot. Bonds11

About (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid

(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid (PubChem CID 22828225) has the molecular formula C34H31N7O8 and a molecular weight of 665.66 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid
PubChem CID22828225
Molecular FormulaC34H31N7O8
Molecular Weight665.66 g/mol
Exact Mass665.22
IUPAC Name(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C34H31N7O8/c42-26-24(39-31(44)23(16-20-10-4-1-5-11-20)38-34(47)48-17-21-12-6-2-7-13-21)27(33(45)46)49-32(26)41-19-37-25-28(35-18-36-29(25)41)40-30(43)22-14-8-3-9-15-22/h1-15,18-19,23-24,26-27,32,42H,16-17H2,(H,38,47)(H,39,44)(H,45,46)(H,35,36,40,43)/t23-,24-,26+,27-,32+/m0/s1
InChIKeyHYSJEJISOJZMBD-BLBJMGKQSA-N
XLogP2.44
TPSA206.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.66
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid with MolForge

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Related Compounds

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
N-[9-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 159314215
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
(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
N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide
CID 11047891

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid?
The IUPAC name of (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) is (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid?
The InChIKey is HYSJEJISOJZMBD-BLBJMGKQSA-N. The full InChI is InChI=1S/C34H31N7O8/c42-26-24(39-31(44)23(16-20-10-4-1-5-11-20)38-34(47)48-17-21-12-6-2-7-13-21)27(33(45)46)49-32(26)41-19-37-25-28(35-18-36-29(25)41)40-30(43)22-14-8-3-9-15-22/h1-15,18-19,23-24,26-27,32,42H,16-17H2,(H,38,47)(H,39,44)(H,45,46)(H,35,36,40,43)/t23-,24-,26+,27-,32+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid?
(2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid has a molecular weight of 665.66 g/mol, XLogP of 2.44, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-hydroxy-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]oxolane-2-carboxylic acid is sourced from PubChem (CID 22828225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).