[2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate

C20H29N3O7 — CID 54056022

IUPAC[2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
SMILESC#Cc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c(=O)nc1NC(=O)OCC(CC)(CC)COC
InChIInChI=1S/C20H29N3O7/c1-6-13-9-23(17-15(25)14(24)12(4)30-17)18(26)21-16(13)22-19(27)29-11-20(7-2,8-3)10-28-5/h1,9,12,14-15,17,24-25H,7-8,10-11H2,2-5H3,(H,21,22,26,27)/t12-,14-,15-,17-/m1/s1
InChIKeyLWHUHDKBNFELIJ-DNNBLBMLSA-N
MW423.47 g/mol
LogP0.87
Rot. Bonds8

About [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate

[2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate (PubChem CID 54056022) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
PubChem CID54056022
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Name[2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate
SMILESC#Cc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c(=O)nc1NC(=O)OCC(CC)(CC)COC
InChIInChI=1S/C20H29N3O7/c1-6-13-9-23(17-15(25)14(24)12(4)30-17)18(26)21-16(13)22-19(27)29-11-20(7-2,8-3)10-28-5/h1,9,12,14-15,17,24-25H,7-8,10-11H2,2-5H3,(H,21,22,26,27)/t12-,14-,15-,17-/m1/s1
InChIKeyLWHUHDKBNFELIJ-DNNBLBMLSA-N
XLogP0.87
TPSA132.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate 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 [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate (CID 54056022) is [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate is C#Cc1cn([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c(=O)nc1NC(=O)OCC(CC)(CC)COC.
What is the InChIKey of [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is LWHUHDKBNFELIJ-DNNBLBMLSA-N. The full InChI is InChI=1S/C20H29N3O7/c1-6-13-9-23(17-15(25)14(24)12(4)30-17)18(26)21-16(13)22-19(27)29-11-20(7-2,8-3)10-28-5/h1,9,12,14-15,17,24-25H,7-8,10-11H2,2-5H3,(H,21,22,26,27)/t12-,14-,15-,17-/m1/s1.
What are the key properties of [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate?
[2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 423.47 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-(methoxymethyl)butyl] N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-ethynyl-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 54056022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).