[5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate

C21H33N4O10P — CID 142864415

IUPAC[5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate
SMILESC=C1NC(=O)N(C2CC(O)C(COP(=O)(OC)OC)O2)C=C1C#CCNC(=O)COCCOC(C)N
InChIInChI=1S/C21H33N4O10P/c1-14-16(6-5-7-23-19(27)13-32-8-9-33-15(2)22)11-25(21(28)24-14)20-10-17(26)18(35-20)12-34-36(29,30-3)31-4/h11,15,17-18,20,26H,1,7-10,12-13,22H2,2-4H3,(H,23,27)(H,24,28)
InChIKeyIRDYFQOCZQPEOV-UHFFFAOYSA-N
MW532.49 g/mol
LogP-0.24
Rot. Bonds13

About [5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate

[5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate (PubChem CID 142864415) has the molecular formula C21H33N4O10P and a molecular weight of 532.49 g/mol. Its IUPAC name is [5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate.

Molecular Properties

Compound Name[5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate
PubChem CID142864415
Molecular FormulaC21H33N4O10P
Molecular Weight532.49 g/mol
Exact Mass532.19
IUPAC Name[5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate
SMILESC=C1NC(=O)N(C2CC(O)C(COP(=O)(OC)OC)O2)C=C1C#CCNC(=O)COCCOC(C)N
InChIInChI=1S/C21H33N4O10P/c1-14-16(6-5-7-23-19(27)13-32-8-9-33-15(2)22)11-25(21(28)24-14)20-10-17(26)18(35-20)12-34-36(29,30-3)31-4/h11,15,17-18,20,26H,1,7-10,12-13,22H2,2-4H3,(H,23,27)(H,24,28)
InChIKeyIRDYFQOCZQPEOV-UHFFFAOYSA-N
XLogP-0.24
TPSA180.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate 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 [5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate?
The IUPAC name of [5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate (CID 142864415) is [5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate.
What is the SMILES notation for [5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate?
The canonical SMILES for [5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate is C=C1NC(=O)N(C2CC(O)C(COP(=O)(OC)OC)O2)C=C1C#CCNC(=O)COCCOC(C)N.
What is the InChIKey of [5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate?
The InChIKey is IRDYFQOCZQPEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N4O10P/c1-14-16(6-5-7-23-19(27)13-32-8-9-33-15(2)22)11-25(21(28)24-14)20-10-17(26)18(35-20)12-34-36(29,30-3)31-4/h11,15,17-18,20,26H,1,7-10,12-13,22H2,2-4H3,(H,23,27)(H,24,28).
What are the key properties of [5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate?
[5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate has a molecular weight of 532.49 g/mol, XLogP of -0.24, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[3-[[2-[2-(1-aminoethoxy)ethoxy]acetyl]amino]prop-1-ynyl]-4-methylidene-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dimethyl phosphate is sourced from PubChem (CID 142864415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).