1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea

C13H23N5O3 — CID 75536737

IUPAC1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2ncc[nH]2)[C@@H]1O
InChIInChI=1S/C13H23N5O3/c1-8(2)18-13(20)17-5-10-12(19)9(7-21-10)16-6-11-14-3-4-15-11/h3-4,8-10,12,16,19H,5-7H2,1-2H3,(H,14,15)(H2,17,18,20)/t9-,10-,12+/m1/s1
InChIKeyQEHIFBFSPXBNKV-FOGDFJRCSA-N
MW297.36 g/mol
LogP-0.66
Rot. Bonds6

About 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 75536737) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID75536737
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2ncc[nH]2)[C@@H]1O
InChIInChI=1S/C13H23N5O3/c1-8(2)18-13(20)17-5-10-12(19)9(7-21-10)16-6-11-14-3-4-15-11/h3-4,8-10,12,16,19H,5-7H2,1-2H3,(H,14,15)(H2,17,18,20)/t9-,10-,12+/m1/s1
InChIKeyQEHIFBFSPXBNKV-FOGDFJRCSA-N
XLogP-0.66
TPSA111.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 5-0.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3,3-dimethylbutanamide
CID 75536528
N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]-3,3-dimethylbutanamide
CID 75536529
N-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 75536567
1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 75536736
N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]morpholine-4-carboxamide
CID 75536761
Ribosylimidazole
CID 54218256
(2R,3S,4R)-2-(hydroxymethyl)-5-(1H-imidazol-5-ylamino)oxolane-3,4-diol
CID 57224028
(2R,3S,4R)-2-(hydroxymethyl)-5-(1H-imidazol-2-ylamino)oxolane-3,4-diol
CID 69298222
N-propyl-N-(tetrahydrofuran-2-ylmethyl)-1H-imidazole-2-carboxamide
CID 56749755
Xylofuranosyl imidazole
CID 129729836
(2S,3R,4S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol
CID 125417235
(2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol
CID 125417535

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 75536737) is 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2ncc[nH]2)[C@@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is QEHIFBFSPXBNKV-FOGDFJRCSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-8(2)18-13(20)17-5-10-12(19)9(7-21-10)16-6-11-14-3-4-15-11/h3-4,8-10,12,16,19H,5-7H2,1-2H3,(H,14,15)(H2,17,18,20)/t9-,10-,12+/m1/s1.
What are the key properties of 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 297.36 g/mol, XLogP of -0.66, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 75536737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).