[[5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2-methylphenyl)methyl]phosphinic acid

C24H29FN4O11P2 — CID 21059457

IUPAC[[5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2-methylphenyl)methyl]phosphinic acid
SMILESCc1ccccc1CP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(NC(=O)Nc3ccc(F)cc3)NC2=O)C(O)C1O
InChIInChI=1S/C24H29FN4O11P2/c1-14-4-2-3-5-15(14)13-41(34,35)40-42(36,37)38-12-18-20(30)21(31)22(39-18)29-11-10-19(28-24(29)33)27-23(32)26-17-8-6-16(25)7-9-17/h2-11,18-22,30-31H,12-13H2,1H3,(H,28,33)(H,34,35)(H,36,37)(H2,26,27,32)
InChIKeyMBTGBDQPXWZGAS-UHFFFAOYSA-N
MW630.46 g/mol
LogP2.09
Rot. Bonds10

About [[5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2-methylphenyl)methyl]phosphinic acid

[[5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2-methylphenyl)methyl]phosphinic acid (PubChem CID 21059457) has the molecular formula C24H29FN4O11P2 and a molecular weight of 630.46 g/mol. Its IUPAC name is [[5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2-methylphenyl)methyl]phosphinic acid.

Molecular Properties

Compound Name[[5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2-methylphenyl)methyl]phosphinic acid
PubChem CID21059457
Molecular FormulaC24H29FN4O11P2
Molecular Weight630.46 g/mol
Exact Mass630.13
IUPAC Name[[5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2-methylphenyl)methyl]phosphinic acid
SMILESCc1ccccc1CP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(NC(=O)Nc3ccc(F)cc3)NC2=O)C(O)C1O
InChIInChI=1S/C24H29FN4O11P2/c1-14-4-2-3-5-15(14)13-41(34,35)40-42(36,37)38-12-18-20(30)21(31)22(39-18)29-11-10-19(28-24(29)33)27-23(32)26-17-8-6-16(25)7-9-17/h2-11,18-22,30-31H,12-13H2,1H3,(H,28,33)(H,34,35)(H,36,37)(H2,26,27,32)
InChIKeyMBTGBDQPXWZGAS-UHFFFAOYSA-N
XLogP2.09
TPSA216.22 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.46
LogP ≤ 52.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2-methylphenyl)methyl]phosphinic acid?
The IUPAC name of [[5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2-methylphenyl)methyl]phosphinic acid (CID 21059457) is [[5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2-methylphenyl)methyl]phosphinic acid.
What is the SMILES notation for [[5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2-methylphenyl)methyl]phosphinic acid?
The canonical SMILES for [[5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2-methylphenyl)methyl]phosphinic acid is Cc1ccccc1CP(=O)(O)OP(=O)(O)OCC1OC(N2C=CC(NC(=O)Nc3ccc(F)cc3)NC2=O)C(O)C1O.
What is the InChIKey of [[5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2-methylphenyl)methyl]phosphinic acid?
The InChIKey is MBTGBDQPXWZGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O11P2/c1-14-4-2-3-5-15(14)13-41(34,35)40-42(36,37)38-12-18-20(30)21(31)22(39-18)29-11-10-19(28-24(29)33)27-23(32)26-17-8-6-16(25)7-9-17/h2-11,18-22,30-31H,12-13H2,1H3,(H,28,33)(H,34,35)(H,36,37)(H2,26,27,32).
What are the key properties of [[5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2-methylphenyl)methyl]phosphinic acid?
[[5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2-methylphenyl)methyl]phosphinic acid has a molecular weight of 630.46 g/mol, XLogP of 2.09, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[6-[(4-fluorophenyl)carbamoylamino]-2-oxo-1,6-dihydropyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2-methylphenyl)methyl]phosphinic acid is sourced from PubChem (CID 21059457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).