4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid

C17H17N5O7S — CID 175918697

IUPAC4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid
SMILESNc1nc2c(nc(Sc3ccc(C(=O)O)cc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C17H17N5O7S/c18-16-20-12-9(13(26)21-16)19-17(30-7-3-1-6(2-4-7)15(27)28)22(12)14-11(25)10(24)8(5-23)29-14/h1-4,8,10-11,14,23-25H,5H2,(H,27,28)(H3,18,20,21,26)/t8-,10-,11-,14-/m1/s1
InChIKeyUMVMEROQFKOZNK-IDTAVKCVSA-N
MW435.42 g/mol
LogP-0.84
Rot. Bonds5

About 4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid

4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid (PubChem CID 175918697) has the molecular formula C17H17N5O7S and a molecular weight of 435.42 g/mol. Its IUPAC name is 4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid
PubChem CID175918697
Molecular FormulaC17H17N5O7S
Molecular Weight435.42 g/mol
Exact Mass435.08
IUPAC Name4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid
SMILESNc1nc2c(nc(Sc3ccc(C(=O)O)cc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C17H17N5O7S/c18-16-20-12-9(13(26)21-16)19-17(30-7-3-1-6(2-4-7)15(27)28)22(12)14-11(25)10(24)8(5-23)29-14/h1-4,8,10-11,14,23-25H,5H2,(H,27,28)(H3,18,20,21,26)/t8-,10-,11-,14-/m1/s1
InChIKeyUMVMEROQFKOZNK-IDTAVKCVSA-N
XLogP-0.84
TPSA196.81 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500435.42
LogP ≤ 5-0.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid with MolForge

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Related Compounds

2-[[2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]acetic acid
CID 137036987
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-hydroxyethylsulfanyl)-1H-purin-6-one
CID 137143110
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827
2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(3-phenylprop-2-enylsulfanyl)-1H-purin-6-one
CID 135682605
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-phenyl-1H-purin-6-one
CID 137092598
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one
CID 154717139
2-amino-8-deuteriooxy-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137193922
2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one
CID 135976322
[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid
CID 175301298
2-amino-9-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-piperazin-1-yl-1H-purin-6-one
CID 135769272
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(4-methylphenyl)methyl]-1H-purin-6-one
CID 155898499
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one
CID 135481452

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid?
The IUPAC name of 4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid (CID 175918697) is 4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid.
What is the SMILES notation for 4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid?
The canonical SMILES for 4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid is Nc1nc2c(nc(Sc3ccc(C(=O)O)cc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid?
The InChIKey is UMVMEROQFKOZNK-IDTAVKCVSA-N. The full InChI is InChI=1S/C17H17N5O7S/c18-16-20-12-9(13(26)21-16)19-17(30-7-3-1-6(2-4-7)15(27)28)22(12)14-11(25)10(24)8(5-23)29-14/h1-4,8,10-11,14,23-25H,5H2,(H,27,28)(H3,18,20,21,26)/t8-,10-,11-,14-/m1/s1.
What are the key properties of 4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid?
4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid has a molecular weight of 435.42 g/mol, XLogP of -0.84, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]sulfanyl]benzoic acid is sourced from PubChem (CID 175918697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).