[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium

C21H25FN4O7PS+ — CID 138556348

IUPAC[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium
SMILESCC(C(=O)OC1CCC1)N(Oc1ccccc1)[P+](=O)OC[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1
InChIInChI=1S/C21H24FN4O7PS/c1-13(20(27)31-14-8-5-9-14)26(33-15-6-3-2-4-7-15)34(29)30-11-18-32-17(12-35-18)25-10-16(22)19(23)24-21(25)28/h2-4,6-7,10,13-14,17-18H,5,8-9,11-12H2,1H3,(H-,23,24,28)/p+1/t13?,17-,18+/m0/s1
InChIKeyXYZHETYFESITDC-UGGKNOJYSA-O
MW527.49 g/mol
LogP3.01
Rot. Bonds10

About [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium

[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium (PubChem CID 138556348) has the molecular formula C21H25FN4O7PS+ and a molecular weight of 527.49 g/mol. Its IUPAC name is [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium.

Molecular Properties

Compound Name[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium
PubChem CID138556348
Molecular FormulaC21H25FN4O7PS+
Molecular Weight527.49 g/mol
Exact Mass527.12
IUPAC Name[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium
SMILESCC(C(=O)OC1CCC1)N(Oc1ccccc1)[P+](=O)OC[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1
InChIInChI=1S/C21H24FN4O7PS/c1-13(20(27)31-14-8-5-9-14)26(33-15-6-3-2-4-7-15)34(29)30-11-18-32-17(12-35-18)25-10-16(22)19(23)24-21(25)28/h2-4,6-7,10,13-14,17-18H,5,8-9,11-12H2,1H3,(H-,23,24,28)/p+1/t13?,17-,18+/m0/s1
InChIKeyXYZHETYFESITDC-UGGKNOJYSA-O
XLogP3.01
TPSA135.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium 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 [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium?
The IUPAC name of [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium (CID 138556348) is [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium.
What is the SMILES notation for [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium?
The canonical SMILES for [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium is CC(C(=O)OC1CCC1)N(Oc1ccccc1)[P+](=O)OC[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1.
What is the InChIKey of [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium?
The InChIKey is XYZHETYFESITDC-UGGKNOJYSA-O. The full InChI is InChI=1S/C21H24FN4O7PS/c1-13(20(27)31-14-8-5-9-14)26(33-15-6-3-2-4-7-15)34(29)30-11-18-32-17(12-35-18)25-10-16(22)19(23)24-21(25)28/h2-4,6-7,10,13-14,17-18H,5,8-9,11-12H2,1H3,(H-,23,24,28)/p+1/t13?,17-,18+/m0/s1.
What are the key properties of [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium?
[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium has a molecular weight of 527.49 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[(1-cyclobutyloxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium is sourced from PubChem (CID 138556348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).