5-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazolo[5,4-e][1,3]oxazin-7-one

C10H12N4O6 — CID 135625263

IUPAC5-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazolo[5,4-e][1,3]oxazin-7-one
SMILESNc1nc(=O)c2[nH]nc(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2o1
InChIInChI=1S/C10H12N4O6/c11-10-12-9(18)4-7(20-10)3(13-14-4)8-6(17)5(16)2(1-15)19-8/h2,5-6,8,15-17H,1H2,(H,13,14)(H2,11,12,18)/t2-,5-,6-,8?/m1/s1
InChIKeyLEOBQDISFVFUFQ-OHMBEFDKSA-N
MW284.23 g/mol
LogP-2.35
Rot. Bonds2

About 5-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazolo[5,4-e][1,3]oxazin-7-one

5-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazolo[5,4-e][1,3]oxazin-7-one (PubChem CID 135625263) has the molecular formula C10H12N4O6 and a molecular weight of 284.23 g/mol. Its IUPAC name is 5-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazolo[5,4-e][1,3]oxazin-7-one.

Molecular Properties

Compound Name5-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazolo[5,4-e][1,3]oxazin-7-one
PubChem CID135625263
Molecular FormulaC10H12N4O6
Molecular Weight284.23 g/mol
Exact Mass284.08
IUPAC Name5-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazolo[5,4-e][1,3]oxazin-7-one
SMILESNc1nc(=O)c2[nH]nc(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2o1
InChIInChI=1S/C10H12N4O6/c11-10-12-9(18)4-7(20-10)3(13-14-4)8-6(17)5(16)2(1-15)19-8/h2,5-6,8,15-17H,1H2,(H,13,14)(H2,11,12,18)/t2-,5-,6-,8?/m1/s1
InChIKeyLEOBQDISFVFUFQ-OHMBEFDKSA-N
XLogP-2.35
TPSA167.72 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 5-2.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazolo[5,4-e][1,3]oxazin-7-one?
The IUPAC name of 5-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazolo[5,4-e][1,3]oxazin-7-one (CID 135625263) is 5-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazolo[5,4-e][1,3]oxazin-7-one.
What is the SMILES notation for 5-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazolo[5,4-e][1,3]oxazin-7-one?
The canonical SMILES for 5-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazolo[5,4-e][1,3]oxazin-7-one is Nc1nc(=O)c2[nH]nc(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2o1.
What is the InChIKey of 5-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazolo[5,4-e][1,3]oxazin-7-one?
The InChIKey is LEOBQDISFVFUFQ-OHMBEFDKSA-N. The full InChI is InChI=1S/C10H12N4O6/c11-10-12-9(18)4-7(20-10)3(13-14-4)8-6(17)5(16)2(1-15)19-8/h2,5-6,8,15-17H,1H2,(H,13,14)(H2,11,12,18)/t2-,5-,6-,8?/m1/s1.
What are the key properties of 5-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazolo[5,4-e][1,3]oxazin-7-one?
5-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazolo[5,4-e][1,3]oxazin-7-one has a molecular weight of 284.23 g/mol, XLogP of -2.35, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazolo[5,4-e][1,3]oxazin-7-one is sourced from PubChem (CID 135625263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).