[[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid

C29H29FN3O14P3 — CID 21059506

IUPAC[[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid
SMILESO=c1nc(OCc2ccccc2)ccn1C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)Nc2ccccc2)C2OC(c3cccc(F)c3)OC21
InChIInChI=1S/C29H29FN3O14P3/c30-21-11-7-10-20(16-21)28-44-25-23(18-42-49(37,38)47-50(39,40)46-48(35,36)32-22-12-5-2-6-13-22)43-27(26(25)45-28)33-15-14-24(31-29(33)34)41-17-19-8-3-1-4-9-19/h1-16,23,25-28H,17-18H2,(H,37,38)(H,39,40)(H2,32,35,36)
InChIKeyGETWDIKKMAPVIG-UHFFFAOYSA-N
MW755.48 g/mol
LogP4.80
Rot. Bonds14

About [[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid

[[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid (PubChem CID 21059506) has the molecular formula C29H29FN3O14P3 and a molecular weight of 755.48 g/mol. Its IUPAC name is [[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid.

Molecular Properties

Compound Name[[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid
PubChem CID21059506
Molecular FormulaC29H29FN3O14P3
Molecular Weight755.48 g/mol
Exact Mass755.08
IUPAC Name[[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid
SMILESO=c1nc(OCc2ccccc2)ccn1C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)Nc2ccccc2)C2OC(c3cccc(F)c3)OC21
InChIInChI=1S/C29H29FN3O14P3/c30-21-11-7-10-20(16-21)28-44-25-23(18-42-49(37,38)47-50(39,40)46-48(35,36)32-22-12-5-2-6-13-22)43-27(26(25)45-28)33-15-14-24(31-29(33)34)41-17-19-8-3-1-4-9-19/h1-16,23,25-28H,17-18H2,(H,37,38)(H,39,40)(H2,32,35,36)
InChIKeyGETWDIKKMAPVIG-UHFFFAOYSA-N
XLogP4.80
TPSA223.43 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.48
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid?
The IUPAC name of [[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid (CID 21059506) is [[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid.
What is the SMILES notation for [[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid?
The canonical SMILES for [[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid is O=c1nc(OCc2ccccc2)ccn1C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)Nc2ccccc2)C2OC(c3cccc(F)c3)OC21.
What is the InChIKey of [[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid?
The InChIKey is GETWDIKKMAPVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN3O14P3/c30-21-11-7-10-20(16-21)28-44-25-23(18-42-49(37,38)47-50(39,40)46-48(35,36)32-22-12-5-2-6-13-22)43-27(26(25)45-28)33-15-14-24(31-29(33)34)41-17-19-8-3-1-4-9-19/h1-16,23,25-28H,17-18H2,(H,37,38)(H,39,40)(H2,32,35,36).
What are the key properties of [[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid?
[[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid has a molecular weight of 755.48 g/mol, XLogP of 4.80, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[[2-(3-fluorophenyl)-4-(2-oxo-4-phenylmethoxypyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-phenylphosphonamidic acid is sourced from PubChem (CID 21059506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).