1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea

C15H23N5O5 — CID 89467797

IUPAC1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea
SMILESCNC(=O)NC[C@H]1O[C@@H](n2cnc(C(C)=O)c2N=C(C)C)[C@@H](O)C1O
InChIInChI=1S/C15H23N5O5/c1-7(2)19-13-10(8(3)21)18-6-20(13)14-12(23)11(22)9(25-14)5-17-15(24)16-4/h6,9,11-12,14,22-23H,5H2,1-4H3,(H2,16,17,24)/t9-,11?,12+,14-/m1/s1
InChIKeyKQCJDDLDEVXSCP-GBYJQIJCSA-N
MW353.38 g/mol
LogP-0.25
Rot. Bonds5

About 1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea

1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea (PubChem CID 89467797) has the molecular formula C15H23N5O5 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea
PubChem CID89467797
Molecular FormulaC15H23N5O5
Molecular Weight353.38 g/mol
Exact Mass353.17
IUPAC Name1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea
SMILESCNC(=O)NC[C@H]1O[C@@H](n2cnc(C(C)=O)c2N=C(C)C)[C@@H](O)C1O
InChIInChI=1S/C15H23N5O5/c1-7(2)19-13-10(8(3)21)18-6-20(13)14-12(23)11(22)9(25-14)5-17-15(24)16-4/h6,9,11-12,14,22-23H,5H2,1-4H3,(H2,16,17,24)/t9-,11?,12+,14-/m1/s1
InChIKeyKQCJDDLDEVXSCP-GBYJQIJCSA-N
XLogP-0.25
TPSA138.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea
CID 70012053
1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone
CID 58852893
1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea
CID 14999743
4-N,5-N-dimethyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazole-4,5-dicarboxamide
CID 4979436
1-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-5-hydroxyimidazole-4-carboxamide
CID 159068153
N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide
CID 134229775
(2S)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(methylamino)propanamide
CID 44601611
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-N,5-N-dipropylimidazole-4,5-dicarboxamide
CID 54280693
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](4,5-13C2,315N)imidazole-4-carboxamide
CID 139026028
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-N,5-N-bis(prop-2-enyl)imidazole-4,5-dicarboxamide
CID 54170270
bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate
CID 21140713
1-[(3R,4S,5R)-3,4-dihydroxy-5-(methanesulfonamidomethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 162481932

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea?
The IUPAC name of 1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea (CID 89467797) is 1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea?
The canonical SMILES for 1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea is CNC(=O)NC[C@H]1O[C@@H](n2cnc(C(C)=O)c2N=C(C)C)[C@@H](O)C1O.
What is the InChIKey of 1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea?
The InChIKey is KQCJDDLDEVXSCP-GBYJQIJCSA-N. The full InChI is InChI=1S/C15H23N5O5/c1-7(2)19-13-10(8(3)21)18-6-20(13)14-12(23)11(22)9(25-14)5-17-15(24)16-4/h6,9,11-12,14,22-23H,5H2,1-4H3,(H2,16,17,24)/t9-,11?,12+,14-/m1/s1.
What are the key properties of 1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea?
1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea has a molecular weight of 353.38 g/mol, XLogP of -0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea is sourced from PubChem (CID 89467797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).