3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile

C15H21IN3O6P — CID 165030640

IUPAC3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
SMILESCC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C(OC)[C@H]1OP(C)OCCC#N
InChIInChI=1S/C15H21IN3O6P/c1-4-10-11(25-26(3)23-7-5-6-17)12(22-2)14(24-10)19-8-9(16)13(20)18-15(19)21/h8,10-12,14H,4-5,7H2,1-3H3,(H,18,20,21)/t10-,11+,12?,14-,26?/m1/s1
InChIKeyMUEMRWMQODHXTR-RGVDRNQPSA-N
MW497.23 g/mol
LogP1.72
Rot. Bonds8

About 3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile (PubChem CID 165030640) has the molecular formula C15H21IN3O6P and a molecular weight of 497.23 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
PubChem CID165030640
Molecular FormulaC15H21IN3O6P
Molecular Weight497.23 g/mol
Exact Mass497.02
IUPAC Name3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
SMILESCC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C(OC)[C@H]1OP(C)OCCC#N
InChIInChI=1S/C15H21IN3O6P/c1-4-10-11(25-26(3)23-7-5-6-17)12(22-2)14(24-10)19-8-9(16)13(20)18-15(19)21/h8,10-12,14H,4-5,7H2,1-3H3,(H,18,20,21)/t10-,11+,12?,14-,26?/m1/s1
InChIKeyMUEMRWMQODHXTR-RGVDRNQPSA-N
XLogP1.72
TPSA115.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.23
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile 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

CID 167622185
CID 167622185
[(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 58287989
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 118262374
3-[[(2R,3R,4R,5R)-2-(3-diethoxyphosphorylpropyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 178052341
2-methylpropyl 2-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]ethanesulfonate
CID 178051971
3-[[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 118234225
3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
CID 174100754
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347
[(2R,4S,5R)-3-[2-cyanoethoxy(methoxy)phosphinothioyl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium
CID 130316544
3-[ethyl-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 91426328
1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate
CID 162119687
3-[[(2R,3R,4R,5R)-2-[(Z)-2-diethoxyphosphorylethenyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 54596882

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile (CID 165030640) is 3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile is CC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C(OC)[C@H]1OP(C)OCCC#N.
What is the InChIKey of 3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
The InChIKey is MUEMRWMQODHXTR-RGVDRNQPSA-N. The full InChI is InChI=1S/C15H21IN3O6P/c1-4-10-11(25-26(3)23-7-5-6-17)12(22-2)14(24-10)19-8-9(16)13(20)18-15(19)21/h8,10-12,14H,4-5,7H2,1-3H3,(H,18,20,21)/t10-,11+,12?,14-,26?/m1/s1.
What are the key properties of 3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile?
3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile has a molecular weight of 497.23 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile is sourced from PubChem (CID 165030640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).