1-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-2-carboxamide

C9H14N4O5 — CID 57002687

IUPAC1-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-2-carboxamide
SMILESNC(=O)c1nccn1[C@@H]1O[C@H](C(N)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14N4O5/c10-6(16)5-3(14)4(15)9(18-5)13-2-1-12-8(13)7(11)17/h1-6,9,14-16H,10H2,(H2,11,17)/t3-,4+,5-,6?,9+/m0/s1
InChIKeySSQKMVKLTMJBHR-NBMYMWOTSA-N
MW258.23 g/mol
LogP-3.12
Rot. Bonds3

About 1-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-2-carboxamide

1-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-2-carboxamide (PubChem CID 57002687) has the molecular formula C9H14N4O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-2-carboxamide.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-2-carboxamide
PubChem CID57002687
Molecular FormulaC9H14N4O5
Molecular Weight258.23 g/mol
Exact Mass258.10
IUPAC Name1-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-2-carboxamide
SMILESNC(=O)c1nccn1[C@@H]1O[C@H](C(N)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14N4O5/c10-6(16)5-3(14)4(15)9(18-5)13-2-1-12-8(13)7(11)17/h1-6,9,14-16H,10H2,(H2,11,17)/t3-,4+,5-,6?,9+/m0/s1
InChIKeySSQKMVKLTMJBHR-NBMYMWOTSA-N
XLogP-3.12
TPSA156.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-3.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-2-carboxamide?
The IUPAC name of 1-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-2-carboxamide (CID 57002687) is 1-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-2-carboxamide.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-2-carboxamide?
The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-2-carboxamide is NC(=O)c1nccn1[C@@H]1O[C@H](C(N)O)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-2-carboxamide?
The InChIKey is SSQKMVKLTMJBHR-NBMYMWOTSA-N. The full InChI is InChI=1S/C9H14N4O5/c10-6(16)5-3(14)4(15)9(18-5)13-2-1-12-8(13)7(11)17/h1-6,9,14-16H,10H2,(H2,11,17)/t3-,4+,5-,6?,9+/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-2-carboxamide?
1-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-2-carboxamide has a molecular weight of 258.23 g/mol, XLogP of -3.12, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-2-carboxamide is sourced from PubChem (CID 57002687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).