benzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

C23H27FN4O12P2 — CID 58714025

IUPACbenzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILESO=C(Nc1ccc(F)cc1)NC1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCc3ccccc3)C(O)[C@@H]2O)C(=O)N1
InChIInChI=1S/C23H27FN4O12P2/c24-15-6-8-16(9-7-15)25-22(31)26-18-10-11-28(23(32)27-18)21-20(30)19(29)17(39-21)13-38-42(35,36)40-41(33,34)37-12-14-4-2-1-3-5-14/h1-11,17-21,29-30H,12-13H2,(H,27,32)(H,33,34)(H,35,36)(H2,25,26,31)/t17-,18?,19?,20+,21-/m1/s1
InChIKeyQPLATXAAYZVDBW-FEKWIAJESA-N
MW632.43 g/mol
LogP1.71
Rot. Bonds11

About benzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate

benzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 58714025) has the molecular formula C23H27FN4O12P2 and a molecular weight of 632.43 g/mol. Its IUPAC name is benzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Namebenzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID58714025
Molecular FormulaC23H27FN4O12P2
Molecular Weight632.43 g/mol
Exact Mass632.11
IUPAC Namebenzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILESO=C(Nc1ccc(F)cc1)NC1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCc3ccccc3)C(O)[C@@H]2O)C(=O)N1
InChIInChI=1S/C23H27FN4O12P2/c24-15-6-8-16(9-7-15)25-22(31)26-18-10-11-28(23(32)27-18)21-20(30)19(29)17(39-21)13-38-42(35,36)40-41(33,34)37-12-14-4-2-1-3-5-14/h1-11,17-21,29-30H,12-13H2,(H,27,32)(H,33,34)(H,35,36)(H2,25,26,31)/t17-,18?,19?,20+,21-/m1/s1
InChIKeyQPLATXAAYZVDBW-FEKWIAJESA-N
XLogP1.71
TPSA225.45 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.43
LogP ≤ 51.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of benzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate (CID 58714025) is benzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for benzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for benzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is O=C(Nc1ccc(F)cc1)NC1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCc3ccccc3)C(O)[C@@H]2O)C(=O)N1.
What is the InChIKey of benzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is QPLATXAAYZVDBW-FEKWIAJESA-N. The full InChI is InChI=1S/C23H27FN4O12P2/c24-15-6-8-16(9-7-15)25-22(31)26-18-10-11-28(23(32)27-18)21-20(30)19(29)17(39-21)13-38-42(35,36)40-41(33,34)37-12-14-4-2-1-3-5-14/h1-11,17-21,29-30H,12-13H2,(H,27,32)(H,33,34)(H,35,36)(H2,25,26,31)/t17-,18?,19?,20+,21-/m1/s1.
What are the key properties of benzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate?
benzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 632.43 g/mol, XLogP of 1.71, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [[(2R,4S,5R)-5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 58714025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).