[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

C16H17N4O8PS — CID 135976369

IUPAC[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]cnc2c1nc(Sc1ccccc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H17N4O8PS/c21-11-9(6-27-29(24,25)26)28-15(12(11)22)20-13-10(14(23)18-7-17-13)19-16(20)30-8-4-2-1-3-5-8/h1-5,7,9,11-12,15,21-22H,6H2,(H,17,18,23)(H2,24,25,26)/t9-,11-,12-,15?/m1/s1
InChIKeyBUCZHTJKMXKVFU-FJFSNTMWSA-N
MW456.37 g/mol
LogP-0.00
Rot. Bonds6

About [(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135976369) has the molecular formula C16H17N4O8PS and a molecular weight of 456.37 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID135976369
Molecular FormulaC16H17N4O8PS
Molecular Weight456.37 g/mol
Exact Mass456.05
IUPAC Name[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]cnc2c1nc(Sc1ccccc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H17N4O8PS/c21-11-9(6-27-29(24,25)26)28-15(12(11)22)20-13-10(14(23)18-7-17-13)19-16(20)30-8-4-2-1-3-5-8/h1-5,7,9,11-12,15,21-22H,6H2,(H,17,18,23)(H2,24,25,26)/t9-,11-,12-,15?/m1/s1
InChIKeyBUCZHTJKMXKVFU-FJFSNTMWSA-N
XLogP-0.00
TPSA180.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 5-0.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Guanosine, 2'-C-methyl-, 5'-(2-((3-hydroxy-2,2-dimethyl-1-oxopropyl)thio)ethyl N-(phenylmethyl)phosphoramidate)
CID 135565589
8-(4-chlorophenylthio)-cGMP
CID 135445697
7-Benzyl Guanine Monophosphate
CID 135566346
Rp-8-CPT-cGMPS
CID 136218972
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-[2-(benzenesulfonyl)ethyl]-8-(4-chlorophenyl)sulfanylpurin-6-one
CID 44427909
[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138688
8-((4-chlorophenyl)thio)cyclic-3',5'-GMP
CID 136035350
2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 135976361
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(benzenesulfonyl)ethylsulfanyl]-1H-purin-6-one
CID 136065583
8-(4-chlorophenylthio)-cGMP(1-)
CID 137247190
8-Benzylsulfanyl-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one
CID 135447952
[(2R,3S,4R,5R)-5-[2-amino-7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136168053

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 135976369) is [(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is O=c1[nH]cnc2c1nc(Sc1ccccc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is BUCZHTJKMXKVFU-FJFSNTMWSA-N. The full InChI is InChI=1S/C16H17N4O8PS/c21-11-9(6-27-29(24,25)26)28-15(12(11)22)20-13-10(14(23)18-7-17-13)19-16(20)30-8-4-2-1-3-5-8/h1-5,7,9,11-12,15,21-22H,6H2,(H,17,18,23)(H2,24,25,26)/t9-,11-,12-,15?/m1/s1.
What are the key properties of [(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 456.37 g/mol, XLogP of -0.00, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-8-phenylsulfanyl-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135976369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).