(2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C14H20N6O7 — CID 135483722

IUPAC(2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESN[C@H](CC(=O)NO)C(=O)O.O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C10H12N4O3.C4H8N2O4/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16;5-2(4(8)9)1-3(7)6-10/h4-7,15H,1-3H2,(H,11,12,16);2,10H,1,5H2,(H,6,7)(H,8,9)/t6-,7+;2-/m01/s1
InChIKeyNJDMZIGDVIHHFA-ZFKVISQJSA-N
MW384.35 g/mol
LogP-1.92
Rot. Bonds5

About (2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

(2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135483722) has the molecular formula C14H20N6O7 and a molecular weight of 384.35 g/mol. Its IUPAC name is (2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name(2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135483722
Molecular FormulaC14H20N6O7
Molecular Weight384.35 g/mol
Exact Mass384.14
IUPAC Name(2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESN[C@H](CC(=O)NO)C(=O)O.O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C10H12N4O3.C4H8N2O4/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16;5-2(4(8)9)1-3(7)6-10/h4-7,15H,1-3H2,(H,11,12,16);2,10H,1,5H2,(H,6,7)(H,8,9)/t6-,7+;2-/m01/s1
InChIKeyNJDMZIGDVIHHFA-ZFKVISQJSA-N
XLogP-1.92
TPSA205.68 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.35
LogP ≤ 5-1.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957
9-[5-(aminomethyl)oxolan-2-yl]-1H-purin-6-one
CID 146312165
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135565968
9-[4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135856505
9-[(2R,4S)-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135508917
9-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136592210
9-[(6R)-6-(hydroxymethyl)-1,4-oxathian-2-yl]-1H-purin-6-one
CID 136805617
8-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136663246
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315
1,2-diamino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 130402904
acetylene;[5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;methanol
CID 165130368

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of (2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 135483722) is (2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for (2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for (2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is N[C@H](CC(=O)NO)C(=O)O.O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1.
What is the InChIKey of (2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is NJDMZIGDVIHHFA-ZFKVISQJSA-N. The full InChI is InChI=1S/C10H12N4O3.C4H8N2O4/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16;5-2(4(8)9)1-3(7)6-10/h4-7,15H,1-3H2,(H,11,12,16);2,10H,1,5H2,(H,6,7)(H,8,9)/t6-,7+;2-/m01/s1.
What are the key properties of (2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
(2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 384.35 g/mol, XLogP of -1.92, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid;9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135483722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).