2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C16H16ClN5O5S — CID 135665268

IUPAC2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(nc(Sc3ccc(Cl)cc3)n2C2OC(CO)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C16H16ClN5O5S/c17-6-1-3-7(4-2-6)28-16-19-9-12(20-15(18)21-13(9)26)22(16)14-11(25)10(24)8(5-23)27-14/h1-4,8,10-11,14,23-25H,5H2,(H3,18,20,21,26)
InChIKeyWXXZYGGNHUPPNF-UHFFFAOYSA-N
MW425.85 g/mol
LogP0.12
Rot. Bonds4

About 2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135665268) has the molecular formula C16H16ClN5O5S and a molecular weight of 425.85 g/mol. Its IUPAC name is 2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135665268
Molecular FormulaC16H16ClN5O5S
Molecular Weight425.85 g/mol
Exact Mass425.06
IUPAC Name2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(nc(Sc3ccc(Cl)cc3)n2C2OC(CO)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C16H16ClN5O5S/c17-6-1-3-7(4-2-6)28-16-19-9-12(20-15(18)21-13(9)26)22(16)14-11(25)10(24)8(5-23)27-14/h1-4,8,10-11,14,23-25H,5H2,(H3,18,20,21,26)
InChIKeyWXXZYGGNHUPPNF-UHFFFAOYSA-N
XLogP0.12
TPSA159.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 50.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

8-(4-chlorophenylthio)-cGMP
CID 135445697
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
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
Rp-8-pCPT-cGMPS
CID 135529082
2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446943
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446944
2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446945

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135665268) is 2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2C2OC(CO)C(O)C2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is WXXZYGGNHUPPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O5S/c17-6-1-3-7(4-2-6)28-16-19-9-12(20-15(18)21-13(9)26)22(16)14-11(25)10(24)8(5-23)27-14/h1-4,8,10-11,14,23-25H,5H2,(H3,18,20,21,26).
What are the key properties of 2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 425.85 g/mol, XLogP of 0.12, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135665268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).