[(2R,3S,4R)-5-[8-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C17H18ClN4O8PS — CID 135976301

IUPAC[(2R,3S,4R)-5-[8-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]cnc2c1nc(SCc1ccc(Cl)cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18ClN4O8PS/c18-9-3-1-8(2-4-9)6-32-17-21-11-14(19-7-20-15(11)25)22(17)16-13(24)12(23)10(30-16)5-29-31(26,27)28/h1-4,7,10,12-13,16,23-24H,5-6H2,(H,19,20,25)(H2,26,27,28)/t10-,12-,13-,16?/m1/s1
InChIKeyDGURJXCMAAPVMW-AARXTDBFSA-N
MW504.85 g/mol
LogP0.79
Rot. Bonds7

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

[(2R,3S,4R)-5-[8-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135976301) has the molecular formula C17H18ClN4O8PS and a molecular weight of 504.85 g/mol. Its IUPAC name is [(2R,3S,4R)-5-[8-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-[8-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID135976301
Molecular FormulaC17H18ClN4O8PS
Molecular Weight504.85 g/mol
Exact Mass504.03
IUPAC Name[(2R,3S,4R)-5-[8-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]cnc2c1nc(SCc1ccc(Cl)cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18ClN4O8PS/c18-9-3-1-8(2-4-9)6-32-17-21-11-14(19-7-20-15(11)25)22(17)16-13(24)12(23)10(30-16)5-29-31(26,27)28/h1-4,7,10,12-13,16,23-24H,5-6H2,(H,19,20,25)(H2,26,27,28)/t10-,12-,13-,16?/m1/s1
InChIKeyDGURJXCMAAPVMW-AARXTDBFSA-N
XLogP0.79
TPSA180.02 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.85
LogP ≤ 50.79
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
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-chlorophenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138689
[(2R,3S,4R,5R)-5-[2-amino-7-[(2-chlorophenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138690
[(2R,3S,4R,5R)-5-[2-amino-7-[(4-chlorophenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138691

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-[8-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-5-[8-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 135976301) is [(2R,3S,4R)-5-[8-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-5-[8-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-5-[8-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=c1[nH]cnc2c1nc(SCc1ccc(Cl)cc1)n2C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R)-5-[8-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is DGURJXCMAAPVMW-AARXTDBFSA-N. The full InChI is InChI=1S/C17H18ClN4O8PS/c18-9-3-1-8(2-4-9)6-32-17-21-11-14(19-7-20-15(11)25)22(17)16-13(24)12(23)10(30-16)5-29-31(26,27)28/h1-4,7,10,12-13,16,23-24H,5-6H2,(H,19,20,25)(H2,26,27,28)/t10-,12-,13-,16?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-[8-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R)-5-[8-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 504.85 g/mol, XLogP of 0.79, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-[8-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135976301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).