9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one

C16H14ClN5O7PS+ — CID 174029189

IUPAC9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one
SMILESNc1nc2c(nc(S(=O)c3ccc(Cl)cc3)n2[C@@H]2OC3CO[P+](=O)O[C@H]3C2O)c(=O)[nH]1
InChIInChI=1S/C16H13ClN5O7PS/c17-6-1-3-7(4-2-6)31(26)16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25)29-11/h1-4,8,10-11,14,23H,5H2,(H2-,18,20,21,24)/p+1/t8?,10?,11-,14-,31?/m1/s1
InChIKeyDBQCQGKGZWRZKJ-WLSOQXBPSA-O
MW486.81 g/mol
LogP0.85
Rot. Bonds3

About 9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one

9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one (PubChem CID 174029189) has the molecular formula C16H14ClN5O7PS+ and a molecular weight of 486.81 g/mol. Its IUPAC name is 9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one.

Molecular Properties

Compound Name9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one
PubChem CID174029189
Molecular FormulaC16H14ClN5O7PS+
Molecular Weight486.81 g/mol
Exact Mass486.00
IUPAC Name9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one
SMILESNc1nc2c(nc(S(=O)c3ccc(Cl)cc3)n2[C@@H]2OC3CO[P+](=O)O[C@H]3C2O)c(=O)[nH]1
InChIInChI=1S/C16H13ClN5O7PS/c17-6-1-3-7(4-2-6)31(26)16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25)29-11/h1-4,8,10-11,14,23H,5H2,(H2-,18,20,21,24)/p+1/t8?,10?,11-,14-,31?/m1/s1
InChIKeyDBQCQGKGZWRZKJ-WLSOQXBPSA-O
XLogP0.85
TPSA171.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.81
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one?
The IUPAC name of 9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one (CID 174029189) is 9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one.
What is the SMILES notation for 9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one?
The canonical SMILES for 9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one is Nc1nc2c(nc(S(=O)c3ccc(Cl)cc3)n2[C@@H]2OC3CO[P+](=O)O[C@H]3C2O)c(=O)[nH]1.
What is the InChIKey of 9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one?
The InChIKey is DBQCQGKGZWRZKJ-WLSOQXBPSA-O. The full InChI is InChI=1S/C16H13ClN5O7PS/c17-6-1-3-7(4-2-6)31(26)16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25)29-11/h1-4,8,10-11,14,23H,5H2,(H2-,18,20,21,24)/p+1/t8?,10?,11-,14-,31?/m1/s1.
What are the key properties of 9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one?
9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one has a molecular weight of 486.81 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6R,7aS)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-2-amino-8-(4-chlorophenyl)sulfinyl-1H-purin-6-one is sourced from PubChem (CID 174029189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).