(3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C9H12N4O6 — CID 154315682

IUPAC(3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(C2O[C@H](CO)[C@@H](O)[C@H]2O)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O6/c10-8-3(13(17)18)1-11-9(12-8)7-6(16)5(15)4(2-14)19-7/h1,4-7,14-16H,2H2,(H2,10,11,12)/t4-,5-,6-,7?/m1/s1
InChIKeyLIZXSDCBVAPORF-RKEPMNIXSA-N
MW272.22 g/mol
LogP-1.88
Rot. Bonds3

About (3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 154315682) has the molecular formula C9H12N4O6 and a molecular weight of 272.22 g/mol. Its IUPAC name is (3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID154315682
Molecular FormulaC9H12N4O6
Molecular Weight272.22 g/mol
Exact Mass272.08
IUPAC Name(3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(C2O[C@H](CO)[C@@H](O)[C@H]2O)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O6/c10-8-3(13(17)18)1-11-9(12-8)7-6(16)5(15)4(2-14)19-7/h1,4-7,14-16H,2H2,(H2,10,11,12)/t4-,5-,6-,7?/m1/s1
InChIKeyLIZXSDCBVAPORF-RKEPMNIXSA-N
XLogP-1.88
TPSA164.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol
CID 90014729
(2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol
CID 142547181
(2S,3R,4S,5S)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54431924
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 169033139
(3S,4S,5R)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 23624109
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol
CID 67175144
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(2-nitrophenyl)oxane-2,4,5-triol
CID 100936426
(3R,4S,5R)-2-(5-amino-1H-imidazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67171845
2-(hydroxymethyl)-5-pyrimidin-5-yloxolane-3,4-diol
CID 20513127
1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide
CID 23269148
[1-(4-amino-5-nitropyrimidin-2-yl)piperidin-4-yl]methanol
CID 47281088
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 154315682) is (3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(C2O[C@H](CO)[C@@H](O)[C@H]2O)ncc1[N+](=O)[O-].
What is the InChIKey of (3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is LIZXSDCBVAPORF-RKEPMNIXSA-N. The full InChI is InChI=1S/C9H12N4O6/c10-8-3(13(17)18)1-11-9(12-8)7-6(16)5(15)4(2-14)19-7/h1,4-7,14-16H,2H2,(H2,10,11,12)/t4-,5-,6-,7?/m1/s1.
What are the key properties of (3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 272.22 g/mol, XLogP of -1.88, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 154315682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).