[(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate

C11H15N5O7 — CID 11724091

IUPAC[(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Nc2ncnc(N)c2[N+](=O)[O-])[C@H](O)[C@@H]1O
InChIInChI=1S/C11H15N5O7/c1-4(17)22-2-5-7(18)8(19)11(23-5)15-10-6(16(20)21)9(12)13-3-14-10/h3,5,7-8,11,18-19H,2H2,1H3,(H3,12,13,14,15)/t5-,7-,8-,11-/m1/s1
InChIKeyIDDAXFAQVLQDOB-IOSLPCCCSA-N
MW329.27 g/mol
LogP-1.61
Rot. Bonds5

About [(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate

[(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate (PubChem CID 11724091) has the molecular formula C11H15N5O7 and a molecular weight of 329.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate
PubChem CID11724091
Molecular FormulaC11H15N5O7
Molecular Weight329.27 g/mol
Exact Mass329.10
IUPAC Name[(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Nc2ncnc(N)c2[N+](=O)[O-])[C@H](O)[C@@H]1O
InChIInChI=1S/C11H15N5O7/c1-4(17)22-2-5-7(18)8(19)11(23-5)15-10-6(16(20)21)9(12)13-3-14-10/h3,5,7-8,11,18-19H,2H2,1H3,(H3,12,13,14,15)/t5-,7-,8-,11-/m1/s1
InChIKeyIDDAXFAQVLQDOB-IOSLPCCCSA-N
XLogP-1.61
TPSA182.96 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.27
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 58996356
(2R,3R,4S,5R)-2-[[6-[ethyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 101234336
(2R,3S,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-4,4-difluoro-5-(hydroxymethyl)oxolan-3-ol
CID 58996362
4-N-cyclopropyl-5-nitropyrimidine-4,6-diamine
CID 80770430
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
4-N-(4,4-dimethylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 80837382
(1R,2S,3R,5R)-3-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10265938
4-N-(2-methylcyclopropyl)-5-nitropyrimidine-4,6-diamine
CID 80826806
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-propan-2-ylacetamide
CID 80793356
(2R,3R,4S,5R)-2-[[6-amino-5-(ethylideneamino)pyrimidin-4-yl]amino]-5-ethyloxolane-3,4-diol
CID 143196372
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate (CID 11724091) is [(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Nc2ncnc(N)c2[N+](=O)[O-])[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The InChIKey is IDDAXFAQVLQDOB-IOSLPCCCSA-N. The full InChI is InChI=1S/C11H15N5O7/c1-4(17)22-2-5-7(18)8(19)11(23-5)15-10-6(16(20)21)9(12)13-3-14-10/h3,5,7-8,11,18-19H,2H2,1H3,(H3,12,13,14,15)/t5-,7-,8-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate has a molecular weight of 329.27 g/mol, XLogP of -1.61, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[(6-amino-5-nitropyrimidin-4-yl)amino]-3,4-dihydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 11724091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).