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

C11H19N3O6 — CID 121487183

IUPAC1-[(2R,3R,4S)-4-amino-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
SMILESCNC(=O)N(/C=C\C=O)[C@@H]1OC(CO)(CO)[C@@H](N)[C@H]1O
InChIInChI=1S/C11H19N3O6/c1-13-10(19)14(3-2-4-15)9-7(18)8(12)11(5-16,6-17)20-9/h2-4,7-9,16-18H,5-6,12H2,1H3,(H,13,19)/b3-2-/t7-,8+,9-/m1/s1
InChIKeyZPJWVEAHEVYQHM-GPXZJDCPSA-N
MW289.29 g/mol
LogP-2.89
Rot. Bonds5

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

1-[(2R,3R,4S)-4-amino-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea (PubChem CID 121487183) has the molecular formula C11H19N3O6 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[(2R,3R,4S)-4-amino-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea.

Molecular Properties

Compound Name1-[(2R,3R,4S)-4-amino-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
PubChem CID121487183
Molecular FormulaC11H19N3O6
Molecular Weight289.29 g/mol
Exact Mass289.13
IUPAC Name1-[(2R,3R,4S)-4-amino-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
SMILESCNC(=O)N(/C=C\C=O)[C@@H]1OC(CO)(CO)[C@@H](N)[C@H]1O
InChIInChI=1S/C11H19N3O6/c1-13-10(19)14(3-2-4-15)9-7(18)8(12)11(5-16,6-17)20-9/h2-4,7-9,16-18H,5-6,12H2,1H3,(H,13,19)/b3-2-/t7-,8+,9-/m1/s1
InChIKeyZPJWVEAHEVYQHM-GPXZJDCPSA-N
XLogP-2.89
TPSA145.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-2.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S)-4-amino-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The IUPAC name of 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) is 1-[(2R,3R,4S)-4-amino-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea.
What is the SMILES notation for 1-[(2R,3R,4S)-4-amino-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The canonical SMILES for 1-[(2R,3R,4S)-4-amino-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea is CNC(=O)N(/C=C\C=O)[C@@H]1OC(CO)(CO)[C@@H](N)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S)-4-amino-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
The InChIKey is ZPJWVEAHEVYQHM-GPXZJDCPSA-N. The full InChI is InChI=1S/C11H19N3O6/c1-13-10(19)14(3-2-4-15)9-7(18)8(12)11(5-16,6-17)20-9/h2-4,7-9,16-18H,5-6,12H2,1H3,(H,13,19)/b3-2-/t7-,8+,9-/m1/s1.
What are the key properties of 1-[(2R,3R,4S)-4-amino-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea?
1-[(2R,3R,4S)-4-amino-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea has a molecular weight of 289.29 g/mol, XLogP of -2.89, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S)-4-amino-3-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea is sourced from PubChem (CID 121487183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).