9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one

C16H15ClN5O7PS — CID 135844880

IUPAC9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one
SMILESNc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@H](CO)[C@H]3OP(=O)(O)O[C@H]32)c(=O)[nH]1
InChIInChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-11-10(8(5-23)27-14)28-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1
InChIKeyVOIZVWWRRUEHPM-IDTAVKCVSA-N
MW487.82 g/mol
LogP1.28
Rot. Bonds4

About 9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one

9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one (PubChem CID 135844880) has the molecular formula C16H15ClN5O7PS and a molecular weight of 487.82 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one
PubChem CID135844880
Molecular FormulaC16H15ClN5O7PS
Molecular Weight487.82 g/mol
Exact Mass487.01
IUPAC Name9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one
SMILESNc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@H](CO)[C@H]3OP(=O)(O)O[C@H]32)c(=O)[nH]1
InChIInChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-11-10(8(5-23)27-14)28-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1
InChIKeyVOIZVWWRRUEHPM-IDTAVKCVSA-N
XLogP1.28
TPSA174.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.82
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one?
The IUPAC name of 9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one (CID 135844880) is 9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one.
What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one?
The canonical SMILES for 9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one is Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@H](CO)[C@H]3OP(=O)(O)O[C@H]32)c(=O)[nH]1.
What is the InChIKey of 9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one?
The InChIKey is VOIZVWWRRUEHPM-IDTAVKCVSA-N. The full InChI is InChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-11-10(8(5-23)27-14)28-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1.
What are the key properties of 9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one?
9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one has a molecular weight of 487.82 g/mol, XLogP of 1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one is sourced from PubChem (CID 135844880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).