[2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-4-yl] nitrite

C10H14N6O7 — CID 54270078

IUPAC[2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-4-yl] nitrite
SMILESNC1=NC2(ON=O)N([C@H]3C[C@H](O)[C@@H](CO)O3)C=NC2(O)C(=O)N1
InChIInChI=1S/C10H14N6O7/c11-8-13-7(19)9(20)10(14-8,23-15-21)16(3-12-9)6-1-4(18)5(2-17)22-6/h3-6,17-18,20H,1-2H2,(H3,11,13,14,19)/t4-,5+,6+,9?,10?/m0/s1
InChIKeyRJMSXXAYWLXOLQ-OYZVGGFNSA-N
MW330.26 g/mol
LogP-3.72
Rot. Bonds4

About [2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-4-yl] nitrite

[2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-4-yl] nitrite (PubChem CID 54270078) has the molecular formula C10H14N6O7 and a molecular weight of 330.26 g/mol. Its IUPAC name is [2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-4-yl] nitrite.

Molecular Properties

Compound Name[2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-4-yl] nitrite
PubChem CID54270078
Molecular FormulaC10H14N6O7
Molecular Weight330.26 g/mol
Exact Mass330.09
IUPAC Name[2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-4-yl] nitrite
SMILESNC1=NC2(ON=O)N([C@H]3C[C@H](O)[C@@H](CO)O3)C=NC2(O)C(=O)N1
InChIInChI=1S/C10H14N6O7/c11-8-13-7(19)9(20)10(14-8,23-15-21)16(3-12-9)6-1-4(18)5(2-17)22-6/h3-6,17-18,20H,1-2H2,(H3,11,13,14,19)/t4-,5+,6+,9?,10?/m0/s1
InChIKeyRJMSXXAYWLXOLQ-OYZVGGFNSA-N
XLogP-3.72
TPSA191.66 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.26
LogP ≤ 5-3.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-4-yl] nitrite?
The IUPAC name of [2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-4-yl] nitrite (CID 54270078) is [2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-4-yl] nitrite.
What is the SMILES notation for [2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-4-yl] nitrite?
The canonical SMILES for [2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-4-yl] nitrite is NC1=NC2(ON=O)N([C@H]3C[C@H](O)[C@@H](CO)O3)C=NC2(O)C(=O)N1.
What is the InChIKey of [2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-4-yl] nitrite?
The InChIKey is RJMSXXAYWLXOLQ-OYZVGGFNSA-N. The full InChI is InChI=1S/C10H14N6O7/c11-8-13-7(19)9(20)10(14-8,23-15-21)16(3-12-9)6-1-4(18)5(2-17)22-6/h3-6,17-18,20H,1-2H2,(H3,11,13,14,19)/t4-,5+,6+,9?,10?/m0/s1.
What are the key properties of [2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-4-yl] nitrite?
[2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-4-yl] nitrite has a molecular weight of 330.26 g/mol, XLogP of -3.72, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-4-yl] nitrite is sourced from PubChem (CID 54270078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).