[(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol

C9H12N8O4 — CID 135019247

IUPAC[(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol
SMILES[N-]=[N+]=N[C@@H]1C[C@H](Nc2ncnc(N)c2[N+](=O)[O-])O[C@@H]1CO
InChIInChI=1S/C9H12N8O4/c10-8-7(17(19)20)9(13-3-12-8)14-6-1-4(15-16-11)5(2-18)21-6/h3-6,18H,1-2H2,(H3,10,12,13,14)/t4-,5-,6-/m1/s1
InChIKeyDFSOWIJPAQCUNN-HSUXUTPPSA-N
MW296.25 g/mol
LogP0.17
Rot. Bonds5

About [(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol

[(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol (PubChem CID 135019247) has the molecular formula C9H12N8O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is [(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol
PubChem CID135019247
Molecular FormulaC9H12N8O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name[(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol
SMILES[N-]=[N+]=N[C@@H]1C[C@H](Nc2ncnc(N)c2[N+](=O)[O-])O[C@@H]1CO
InChIInChI=1S/C9H12N8O4/c10-8-7(17(19)20)9(13-3-12-8)14-6-1-4(15-16-11)5(2-18)21-6/h3-6,18H,1-2H2,(H3,10,12,13,14)/t4-,5-,6-/m1/s1
InChIKeyDFSOWIJPAQCUNN-HSUXUTPPSA-N
XLogP0.17
TPSA185.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol?
The IUPAC name of [(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol (CID 135019247) is [(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol.
What is the SMILES notation for [(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol?
The canonical SMILES for [(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol is [N-]=[N+]=N[C@@H]1C[C@H](Nc2ncnc(N)c2[N+](=O)[O-])O[C@@H]1CO.
What is the InChIKey of [(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol?
The InChIKey is DFSOWIJPAQCUNN-HSUXUTPPSA-N. The full InChI is InChI=1S/C9H12N8O4/c10-8-7(17(19)20)9(13-3-12-8)14-6-1-4(15-16-11)5(2-18)21-6/h3-6,18H,1-2H2,(H3,10,12,13,14)/t4-,5-,6-/m1/s1.
What are the key properties of [(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol?
[(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol has a molecular weight of 296.25 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-azidooxolan-2-yl]methanol is sourced from PubChem (CID 135019247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).