9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one

C16H15N5O6 — CID 10761867

IUPAC9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one
SMILESO=c1c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O6/c22-6-12-11(23)5-13(27-12)20-7-17-14-15(20)18-8-19(16(14)24)9-3-1-2-4-10(9)21(25)26/h1-4,7-8,11-13,22-23H,5-6H2/t11-,12+,13+/m0/s1
InChIKeyJRBMRYPNTAKHKG-YNEHKIRRSA-N
MW373.33 g/mol
LogP0.13
Rot. Bonds4

About 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one (PubChem CID 10761867) has the molecular formula C16H15N5O6 and a molecular weight of 373.33 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one.

Molecular Properties

Compound Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one
PubChem CID10761867
Molecular FormulaC16H15N5O6
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one
SMILESO=c1c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O6/c22-6-12-11(23)5-13(27-12)20-7-17-14-15(20)18-8-19(16(14)24)9-3-1-2-4-10(9)21(25)26/h1-4,7-8,11-13,22-23H,5-6H2/t11-,12+,13+/m0/s1
InChIKeyJRBMRYPNTAKHKG-YNEHKIRRSA-N
XLogP0.13
TPSA145.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol
CID 14464884
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one
CID 58104966
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 118885108
(6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
CID 136778020
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-[2-(2-nitrophenyl)propoxymethyl]pyrimidine-2,4-dione
CID 159986488
3-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimido[1,2-a]purin-10-one
CID 154701352
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one
CID 68772844
(2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitroindol-1-yl)oxolan-3-ol
CID 14081551
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methyl]purin-9-yl]oxolan-3-ol
CID 101260381
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one?
The IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one (CID 10761867) is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one.
What is the SMILES notation for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one?
The canonical SMILES for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one is O=c1c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2ncn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one?
The InChIKey is JRBMRYPNTAKHKG-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H15N5O6/c22-6-12-11(23)5-13(27-12)20-7-17-14-15(20)18-8-19(16(14)24)9-3-1-2-4-10(9)21(25)26/h1-4,7-8,11-13,22-23H,5-6H2/t11-,12+,13+/m0/s1.
What are the key properties of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one?
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one has a molecular weight of 373.33 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one is sourced from PubChem (CID 10761867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).