sodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one

C16H14ClN5NaO6PS2 — CID 136663940

IUPACsodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one
SMILESNc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@@H]3COP([O-])(=S)O[C@@H]3C2O)c(=O)[nH]1.[Na+]
InChIInChI=1S/C16H15ClN5O6PS2.Na/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(27-14)5-26-29(25,30)28-11;/h1-4,8,10-11,14,23H,5H2,(H,25,30)(H3,18,20,21,24);/q;+1/p-1/t8-,10?,11+,14-,29?;/m1./s1
InChIKeyJERAACMSJYSCBY-RXVZYXSISA-M
MW525.87 g/mol
LogP-2.23
Rot. Bonds3

About sodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one

sodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one (PubChem CID 136663940) has the molecular formula C16H14ClN5NaO6PS2 and a molecular weight of 525.87 g/mol. Its IUPAC name is sodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one.

Molecular Properties

Compound Namesodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one
PubChem CID136663940
Molecular FormulaC16H14ClN5NaO6PS2
Molecular Weight525.87 g/mol
Exact Mass524.97
IUPAC Namesodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one
SMILESNc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@@H]3COP([O-])(=S)O[C@@H]3C2O)c(=O)[nH]1.[Na+]
InChIInChI=1S/C16H15ClN5O6PS2.Na/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(27-14)5-26-29(25,30)28-11;/h1-4,8,10-11,14,23H,5H2,(H,25,30)(H3,18,20,21,24);/q;+1/p-1/t8-,10?,11+,14-,29?;/m1./s1
InChIKeyJERAACMSJYSCBY-RXVZYXSISA-M
XLogP-2.23
TPSA160.57 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.87
LogP ≤ 5-2.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze sodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

[4-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid
CID 162469677
9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one
CID 162469764
CID 169408565
CID 169408565
CID 136501344
CID 136501344
9-[(6R,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-(4-methyl-2-oxochromen-7-yl)sulfanyl-1H-purin-6-one
CID 161381335
sodium 2-amino-8-bromo-9-[(6R,7S)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 135665277
2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-bromo-1H-purin-6-one
CID 140575883
(6R,7S)-6-[6-amino-8-(4-chlorophenyl)sulfanylpurin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 16760253
9-[(6R,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-(1-methyltetrazol-5-yl)sulfanyl-1H-purin-6-one
CID 158772294
9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[(4-methoxyphenyl)methylsulfanyl]-1H-purin-6-one
CID 162469660
2-amino-9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 153426188
9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-phenyl-1H-purin-6-one
CID 157421489

Frequently Asked Questions

What is the IUPAC name of sodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one?
The IUPAC name of sodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one (CID 136663940) is sodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one.
What is the SMILES notation for sodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one?
The canonical SMILES for sodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one is Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@@H]3COP([O-])(=S)O[C@@H]3C2O)c(=O)[nH]1.[Na+].
What is the InChIKey of sodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one?
The InChIKey is JERAACMSJYSCBY-RXVZYXSISA-M. The full InChI is InChI=1S/C16H15ClN5O6PS2.Na/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(27-14)5-26-29(25,30)28-11;/h1-4,8,10-11,14,23H,5H2,(H,25,30)(H3,18,20,21,24);/q;+1/p-1/t8-,10?,11+,14-,29?;/m1./s1.
What are the key properties of sodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one?
sodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one has a molecular weight of 525.87 g/mol, XLogP of -2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9-[(4aR,6R,7aR)-7-hydroxy-2-oxido-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one is sourced from PubChem (CID 136663940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).