4-amino-2-[4-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butyl]-1H-imidazole-5-carboxamide

C13H22N4O6 — CID 68719493

IUPAC4-amino-2-[4-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butyl]-1H-imidazole-5-carboxamide
SMILESNC(=O)c1[nH]c(CCCC[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H]2O)nc1N
InChIInChI=1S/C13H22N4O6/c14-11-8(12(15)21)16-7(17-11)3-1-2-4-13(22)10(20)9(19)6(5-18)23-13/h6,9-10,18-20,22H,1-5,14H2,(H2,15,21)(H,16,17)/t6-,9-,10-,13-/m1/s1
InChIKeyMPZAYARDTGJJPT-ZRFIDHNTSA-N
MW330.34 g/mol
LogP-2.39
Rot. Bonds7

About 4-amino-2-[4-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butyl]-1H-imidazole-5-carboxamide

4-amino-2-[4-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butyl]-1H-imidazole-5-carboxamide (PubChem CID 68719493) has the molecular formula C13H22N4O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-amino-2-[4-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-[4-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butyl]-1H-imidazole-5-carboxamide
PubChem CID68719493
Molecular FormulaC13H22N4O6
Molecular Weight330.34 g/mol
Exact Mass330.15
IUPAC Name4-amino-2-[4-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butyl]-1H-imidazole-5-carboxamide
SMILESNC(=O)c1[nH]c(CCCC[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H]2O)nc1N
InChIInChI=1S/C13H22N4O6/c14-11-8(12(15)21)16-7(17-11)3-1-2-4-13(22)10(20)9(19)6(5-18)23-13/h6,9-10,18-20,22H,1-5,14H2,(H2,15,21)(H,16,17)/t6-,9-,10-,13-/m1/s1
InChIKeyMPZAYARDTGJJPT-ZRFIDHNTSA-N
XLogP-2.39
TPSA187.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.34
LogP ≤ 5-2.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 4-amino-2-[4-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butyl]-1H-imidazole-5-carboxamide (CID 68719493) is 4-amino-2-[4-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-[4-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 4-amino-2-[4-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butyl]-1H-imidazole-5-carboxamide is NC(=O)c1[nH]c(CCCC[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H]2O)nc1N.
What is the InChIKey of 4-amino-2-[4-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butyl]-1H-imidazole-5-carboxamide?
The InChIKey is MPZAYARDTGJJPT-ZRFIDHNTSA-N. The full InChI is InChI=1S/C13H22N4O6/c14-11-8(12(15)21)16-7(17-11)3-1-2-4-13(22)10(20)9(19)6(5-18)23-13/h6,9-10,18-20,22H,1-5,14H2,(H2,15,21)(H,16,17)/t6-,9-,10-,13-/m1/s1.
What are the key properties of 4-amino-2-[4-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butyl]-1H-imidazole-5-carboxamide?
4-amino-2-[4-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butyl]-1H-imidazole-5-carboxamide has a molecular weight of 330.34 g/mol, XLogP of -2.39, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]butyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 68719493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).