1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea

C13H23N5O3 — CID 75536736

IUPAC1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2cnc[nH]2)[C@@H]1O
InChIInChI=1S/C13H23N5O3/c1-8(2)18-13(20)16-5-11-12(19)10(6-21-11)15-4-9-3-14-7-17-9/h3,7-8,10-12,15,19H,4-6H2,1-2H3,(H,14,17)(H2,16,18,20)/t10-,11-,12+/m1/s1
InChIKeyYZKRLJURTGAGRA-UTUOFQBUSA-N
MW297.36 g/mol
LogP-0.66
Rot. Bonds6

About 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 75536736) 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-5-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID75536736
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2cnc[nH]2)[C@@H]1O
InChIInChI=1S/C13H23N5O3/c1-8(2)18-13(20)16-5-11-12(19)10(6-21-11)15-4-9-3-14-7-17-9/h3,7-8,10-12,15,19H,4-6H2,1-2H3,(H,14,17)(H2,16,18,20)/t10-,11-,12+/m1/s1
InChIKeyYZKRLJURTGAGRA-UTUOFQBUSA-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)-4-[bis(1H-imidazol-5-ylmethyl)amino]-3-hydroxyoxolan-2-yl]methyl]cyclopentanecarboxamide
CID 75536487
N-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 75536566
1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-2-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 75536737
N-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]-2-methoxyacetamide
CID 86769414
1-[12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 172640797
Ethanone, 1-[(11R,12R,13R)-12,13-dihydroxy-6-(1H-imidazol-5-ylmethyl)-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-9-yl]-, rel-
CID 177842983
N-[(3R,4S,5S)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1H-imidazole-5-carboxamide
CID 53987068
N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxamide
CID 53999099
N-[(3S,4R,5R)-5-[amino(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1H-imidazole-5-carboxamide
CID 57104988
N-[(2R,3R,4S,5R)-5-[amino(methylamino)methyl]-3,4-dihydroxyoxolan-2-yl]-1H-imidazole-5-carboxamide
CID 67877004
N-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-imidazole-5-carboxamide
CID 68797422
N-[(2R,3R,4S,5S)-5-[amino(hydroxy)methyl]-3-ethoxy-4-hydroxyoxolan-2-yl]-1H-imidazole-5-carboxamide
CID 68798430

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea (CID 75536736) is 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2cnc[nH]2)[C@@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is YZKRLJURTGAGRA-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-8(2)18-13(20)16-5-11-12(19)10(6-21-11)15-4-9-3-14-7-17-9/h3,7-8,10-12,15,19H,4-6H2,1-2H3,(H,14,17)(H2,16,18,20)/t10-,11-,12+/m1/s1.
What are the key properties of 1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,3S,4R)-3-hydroxy-4-(1H-imidazol-5-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-5-ylmethylamino)oxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 75536736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).