1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea

C11H17N3O6 — CID 121487271

IUPAC1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
SMILESCNC(=O)N(/C=C\C=O)[C@@H]1O[C@H](CO)[C@@H](O)/C1=N\OC
InChIInChI=1S/C11H17N3O6/c1-12-11(18)14(4-3-5-15)10-8(13-19-2)9(17)7(6-16)20-10/h3-5,7,9-10,16-17H,6H2,1-2H3,(H,12,18)/b4-3-,13-8+/t7-,9-,10-/m1/s1
InChIKeyLLHVMQOIBJIAKG-LBIGSDKSSA-N
MW287.27 g/mol
LogP-1.58
Rot. Bonds5

About 1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea

1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea (PubChem CID 121487271) has the molecular formula C11H17N3O6 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea.

Molecular Properties

Compound Name1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
PubChem CID121487271
Molecular FormulaC11H17N3O6
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
SMILESCNC(=O)N(/C=C\C=O)[C@@H]1O[C@H](CO)[C@@H](O)/C1=N\OC
InChIInChI=1S/C11H17N3O6/c1-12-11(18)14(4-3-5-15)10-8(13-19-2)9(17)7(6-16)20-10/h3-5,7,9-10,16-17H,6H2,1-2H3,(H,12,18)/b4-3-,13-8+/t7-,9-,10-/m1/s1
InChIKeyLLHVMQOIBJIAKG-LBIGSDKSSA-N
XLogP-1.58
TPSA120.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 156640153
1-[5-(methoxymethyl)-3-methyloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 144828931
1-[(2R,3R,4S)-4-amino-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 121487183
ethane;[5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 2-methylpropanoate
CID 164540235
(2S,3S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-one
CID 118274789
1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 121487195
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oct-1-en-3-yloxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 121487185
(3S,4R,5S,6R)-6-(hydroxymethyl)-4-methoxyoxane-2,3,4,5-tetrol
CID 175505706
1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
CID 144900733
methyl N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 140749767
S-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-methylcarbamothioate
CID 134517852
[[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate
CID 121487145

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The IUPAC name of 1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea (CID 121487271) is 1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea.
What is the SMILES notation for 1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The canonical SMILES for 1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea is CNC(=O)N(/C=C\C=O)[C@@H]1O[C@H](CO)[C@@H](O)/C1=N\OC.
What is the InChIKey of 1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The InChIKey is LLHVMQOIBJIAKG-LBIGSDKSSA-N. The full InChI is InChI=1S/C11H17N3O6/c1-12-11(18)14(4-3-5-15)10-8(13-19-2)9(17)7(6-16)20-10/h3-5,7,9-10,16-17H,6H2,1-2H3,(H,12,18)/b4-3-,13-8+/t7-,9-,10-/m1/s1.
What are the key properties of 1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea has a molecular weight of 287.27 g/mol, XLogP of -1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3E,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyiminooxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea is sourced from PubChem (CID 121487271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).