1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea

C24H36N8O6 — CID 130228153

IUPAC1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea
SMILESCN(CCCNC(=O)Nc1cccc(-c2cnco2)c1)CC1OC(N2CNC3C(N)OCNC32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H36N8O6/c1-31(7-3-6-27-24(35)30-15-5-2-4-14(8-15)16-9-26-12-36-16)10-17-19(33)20(34)23(38-17)32-11-28-18-21(25)37-13-29-22(18)32/h2,4-5,8-9,12,17-23,28-29,33-34H,3,6-7,10-11,13,25H2,1H3,(H2,27,30,35)/t17?,18?,19-,20-,21?,22?,23?/m1/s1
InChIKeyGKUILSIOTPLDKO-IDRJGSRKSA-N
MW532.60 g/mol
LogP-1.35
Rot. Bonds9

About 1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea

1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea (PubChem CID 130228153) has the molecular formula C24H36N8O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is 1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea
PubChem CID130228153
Molecular FormulaC24H36N8O6
Molecular Weight532.60 g/mol
Exact Mass532.28
IUPAC Name1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea
SMILESCN(CCCNC(=O)Nc1cccc(-c2cnco2)c1)CC1OC(N2CNC3C(N)OCNC32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H36N8O6/c1-31(7-3-6-27-24(35)30-15-5-2-4-14(8-15)16-9-26-12-36-16)10-17-19(33)20(34)23(38-17)32-11-28-18-21(25)37-13-29-22(18)32/h2,4-5,8-9,12,17-23,28-29,33-34H,3,6-7,10-11,13,25H2,1H3,(H2,27,30,35)/t17?,18?,19-,20-,21?,22?,23?/m1/s1
InChIKeyGKUILSIOTPLDKO-IDRJGSRKSA-N
XLogP-1.35
TPSA182.64 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 5-1.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea?
The IUPAC name of 1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea (CID 130228153) is 1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea is CN(CCCNC(=O)Nc1cccc(-c2cnco2)c1)CC1OC(N2CNC3C(N)OCNC32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea?
The InChIKey is GKUILSIOTPLDKO-IDRJGSRKSA-N. The full InChI is InChI=1S/C24H36N8O6/c1-31(7-3-6-27-24(35)30-15-5-2-4-14(8-15)16-9-26-12-36-16)10-17-19(33)20(34)23(38-17)32-11-28-18-21(25)37-13-29-22(18)32/h2,4-5,8-9,12,17-23,28-29,33-34H,3,6-7,10-11,13,25H2,1H3,(H2,27,30,35)/t17?,18?,19-,20-,21?,22?,23?/m1/s1.
What are the key properties of 1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea?
1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea has a molecular weight of 532.60 g/mol, XLogP of -1.35, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3S,4R)-5-(7-amino-2,3a,4,5,7,7a-hexahydro-1H-imidazo[4,5-d][1,3]oxazin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[3-(1,3-oxazol-5-yl)phenyl]urea is sourced from PubChem (CID 130228153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).