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

C16H20N4O4 — CID 18662789

IUPAC1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide
SMILESNC(=O)c1cn([C@@H]2O[C@H](CNCc3ccccc3)[C@@H](O)[C@H]2O)cn1
InChIInChI=1S/C16H20N4O4/c17-15(23)11-8-20(9-19-11)16-14(22)13(21)12(24-16)7-18-6-10-4-2-1-3-5-10/h1-5,8-9,12-14,16,18,21-22H,6-7H2,(H2,17,23)/t12-,13-,14-,16-/m1/s1
InChIKeyPPIXOBRSCFKRRY-IXYNUQLISA-N
MW332.36 g/mol
LogP-0.61
Rot. Bonds6

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

1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide (PubChem CID 18662789) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide
PubChem CID18662789
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide
SMILESNC(=O)c1cn([C@@H]2O[C@H](CNCc3ccccc3)[C@@H](O)[C@H]2O)cn1
InChIInChI=1S/C16H20N4O4/c17-15(23)11-8-20(9-19-11)16-14(22)13(21)12(24-16)7-18-6-10-4-2-1-3-5-10/h1-5,8-9,12-14,16,18,21-22H,6-7H2,(H2,17,23)/t12-,13-,14-,16-/m1/s1
InChIKeyPPIXOBRSCFKRRY-IXYNUQLISA-N
XLogP-0.61
TPSA122.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide with MolForge

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Related Compounds

7-Benzyl Guanine Monophosphate
CID 135566346
[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138688
Guanosine, N-(4-butylphenyl)-2'-deoxy-
CID 135537671
5'-O-(benzylcarbamoyl)guanosine
CID 139030472
PET-cGMP
CID 11857870
2-amino-9-[(2R,3R,4S,5R)-5-[[(4-fluoro-3-morpholin-4-ylphenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136026600
GP 531
CID 164444
Guanosine 5'-(tetrahydrogen triphosphate), N-(4-butylphenyl)-2'-deoxy-
CID 135625239
N-[[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 135567093
N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methylimidazole-4-carboxamide
CID 71716999
1-Benzoyl-9-(5-(hydroxymethyl)tetrahydro-2-furanyl)-2-imino-1,2,3,9-tetrahydro-6H-purin-6-one
CID 369275
3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione
CID 46876162

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide (CID 18662789) is 1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide is NC(=O)c1cn([C@@H]2O[C@H](CNCc3ccccc3)[C@@H](O)[C@H]2O)cn1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide?
The InChIKey is PPIXOBRSCFKRRY-IXYNUQLISA-N. The full InChI is InChI=1S/C16H20N4O4/c17-15(23)11-8-20(9-19-11)16-14(22)13(21)12(24-16)7-18-6-10-4-2-1-3-5-10/h1-5,8-9,12-14,16,18,21-22H,6-7H2,(H2,17,23)/t12-,13-,14-,16-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide?
1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide has a molecular weight of 332.36 g/mol, XLogP of -0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 18662789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).