[(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate

C18H29BrN2O7 — CID 10479607

IUPAC[(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@H]1O[C@@H](N2C(=O)NC(=O)[C@@](Br)(CC)[C@H]2OCC)C[C@@H]1O
InChIInChI=1S/C18H29BrN2O7/c1-4-7-8-14(23)27-10-12-11(22)9-13(28-12)21-16(26-6-3)18(19,5-2)15(24)20-17(21)25/h11-13,16,22H,4-10H2,1-3H3,(H,20,24,25)/t11-,12+,13+,16+,18-/m0/s1
InChIKeyDKVNGOHJGYDXML-CFURPYHBSA-N
MW465.34 g/mol
LogP1.65
Rot. Bonds9

About [(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate

[(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate (PubChem CID 10479607) has the molecular formula C18H29BrN2O7 and a molecular weight of 465.34 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate
PubChem CID10479607
Molecular FormulaC18H29BrN2O7
Molecular Weight465.34 g/mol
Exact Mass464.12
IUPAC Name[(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@H]1O[C@@H](N2C(=O)NC(=O)[C@@](Br)(CC)[C@H]2OCC)C[C@@H]1O
InChIInChI=1S/C18H29BrN2O7/c1-4-7-8-14(23)27-10-12-11(22)9-13(28-12)21-16(26-6-3)18(19,5-2)15(24)20-17(21)25/h11-13,16,22H,4-10H2,1-3H3,(H,20,24,25)/t11-,12+,13+,16+,18-/m0/s1
InChIKeyDKVNGOHJGYDXML-CFURPYHBSA-N
XLogP1.65
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate with MolForge

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

Launch Full Analysis

Related Compounds

(5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
CID 70133379
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate
CID 22803941
[(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate
CID 10494427
(5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione
CID 10525815
[4-(pentanoyloxymethyl)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl pentanoate
CID 59735654
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate
CID 21140891
[(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 101249202
1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
CID 18401422
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 13022654
[6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate
CID 158916627
[(2R,3S,5R)-5-[4-(butanoylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl butanoate
CID 10429030
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650128

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate?
The IUPAC name of [(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate (CID 10479607) is [(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate.
What is the SMILES notation for [(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate?
The canonical SMILES for [(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate is CCCCC(=O)OC[C@H]1O[C@@H](N2C(=O)NC(=O)[C@@](Br)(CC)[C@H]2OCC)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate?
The InChIKey is DKVNGOHJGYDXML-CFURPYHBSA-N. The full InChI is InChI=1S/C18H29BrN2O7/c1-4-7-8-14(23)27-10-12-11(22)9-13(28-12)21-16(26-6-3)18(19,5-2)15(24)20-17(21)25/h11-13,16,22H,4-10H2,1-3H3,(H,20,24,25)/t11-,12+,13+,16+,18-/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate?
[(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate has a molecular weight of 465.34 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate is sourced from PubChem (CID 10479607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).