2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid

C23H24N4O7 — CID 175356782

IUPAC2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid
SMILESCC(=O)OC[C@H]1O[C@H](c2ncnc3c2ncn3Cc2ccccc2)[C@@H](CC(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C23H24N4O7/c1-13(28)33-10-17-15(7-18(29)30)16(8-19(31)32)22(34-17)20-21-23(25-11-24-20)27(12-26-21)9-14-5-3-2-4-6-14/h2-6,11-12,15-17,22H,7-10H2,1H3,(H,29,30)(H,31,32)/t15-,16-,17+,22-/m0/s1
InChIKeyVOBCXIZPBKGPRO-FSTVOOFJSA-N
MW468.47 g/mol
LogP2.06
Rot. Bonds9

About 2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid

2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid (PubChem CID 175356782) has the molecular formula C23H24N4O7 and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid
PubChem CID175356782
Molecular FormulaC23H24N4O7
Molecular Weight468.47 g/mol
Exact Mass468.16
IUPAC Name2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid
SMILESCC(=O)OC[C@H]1O[C@H](c2ncnc3c2ncn3Cc2ccccc2)[C@@H](CC(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C23H24N4O7/c1-13(28)33-10-17-15(7-18(29)30)16(8-19(31)32)22(34-17)20-21-23(25-11-24-20)27(12-26-21)9-14-5-3-2-4-6-14/h2-6,11-12,15-17,22H,7-10H2,1H3,(H,29,30)(H,31,32)/t15-,16-,17+,22-/m0/s1
InChIKeyVOBCXIZPBKGPRO-FSTVOOFJSA-N
XLogP2.06
TPSA153.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid with MolForge

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Related Compounds

trans-(1S,2S)-2-(9-benzylpurin-6-yl)cyclopropane-1-carboxylic acid
CID 24895799
(9-benzylpurin-6-yl)methyl 2,2-dimethylpropanoate
CID 101351358
1-[4-(9-benzylpurin-6-yl)phenyl]ethanone
CID 15499185
methyl 3-(9-benzylpurin-6-yl)-2-methylpropanoate
CID 11197660
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
9-benzyl-N-cyclopropylpurin-6-amine
CID 14022446
2-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,6-dichloropurin-9-yl)oxan-4-yl]acetic acid
CID 124925217
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
[(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate
CID 46948698
9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
CID 12067796
[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 58619213

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid (CID 175356782) is 2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid is CC(=O)OC[C@H]1O[C@H](c2ncnc3c2ncn3Cc2ccccc2)[C@@H](CC(=O)O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid?
The InChIKey is VOBCXIZPBKGPRO-FSTVOOFJSA-N. The full InChI is InChI=1S/C23H24N4O7/c1-13(28)33-10-17-15(7-18(29)30)16(8-19(31)32)22(34-17)20-21-23(25-11-24-20)27(12-26-21)9-14-5-3-2-4-6-14/h2-6,11-12,15-17,22H,7-10H2,1H3,(H,29,30)(H,31,32)/t15-,16-,17+,22-/m0/s1.
What are the key properties of 2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid?
2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid has a molecular weight of 468.47 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid is sourced from PubChem (CID 175356782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).