[[(2R,4S,5R)-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 58714086

IUPAC[[(2R,4S,5R)-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)OC[C@H]1O[C@@H](N2C=CC(NC(=O)Nc3ccc(F)cc3)NC2=O)[C@@H](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)/t18-,19?,20?,21+,22-/m1/s1
InChIKeyMBTGBDQPXWZGAS-VQSBLYBRSA-N
MW630.46 g/mol
LogP2.09
Rot. Bonds10

About [[(2R,4S,5R)-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

[[(2R,4S,5R)-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 58714086) has the molecular formula C24H29FN4O11P2 and a molecular weight of 630.46 g/mol. Its IUPAC name is [[(2R,4S,5R)-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[[(2R,4S,5R)-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 CID58714086
Molecular FormulaC24H29FN4O11P2
Molecular Weight630.46 g/mol
Exact Mass630.13
IUPAC Name[[(2R,4S,5R)-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)OC[C@H]1O[C@@H](N2C=CC(NC(=O)Nc3ccc(F)cc3)NC2=O)[C@@H](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)/t18-,19?,20?,21+,22-/m1/s1
InChIKeyMBTGBDQPXWZGAS-VQSBLYBRSA-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'}

Analyze [[(2R,4S,5R)-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 with MolForge

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Related Compounds

[[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
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
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid
CID 25233145
[[(2R,3aR,4R,6R,6aR)-2-benzyl-4-(2,4-dioxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-[4-[(4-fluorophenyl)carbamoylamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 24799670
[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-(phenylcarbamoyloxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-ethylphosphinic acid
CID 21059448
[(2R,3S)-3,4-dihydroxy-5-[(5R)-4-hydroxyimino-5-methyl-2-oxo-5H-1,3-diazepin-1-yl]oxolan-2-yl]methoxy-[(1S)-1-[hydroxy(phosphonooxy)phosphoryl]ethyl]phosphinic acid
CID 163598997
[(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 140855146
[[3,4-dihydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118476610
2-amino-3-[[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid
CID 59812599
[[[[5-[6-(2-bromophenyl)-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[(4-nitrophenyl)methyl]phosphinic acid
CID 21059480
[[[(2R,3R,5R)-3,4-dihydroxy-5-[5-oxo-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-c]pyrimidin-6-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(naphthalen-1-ylmethyl)phosphinic acid
CID 59812646
[(2R,3S,4R,5R)-5-[4-[(2-fluorobenzoyl)amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 158464253

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-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 [[(2R,4S,5R)-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 58714086) is [[(2R,4S,5R)-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 [[(2R,4S,5R)-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 [[(2R,4S,5R)-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)OC[C@H]1O[C@@H](N2C=CC(NC(=O)Nc3ccc(F)cc3)NC2=O)[C@@H](O)C1O.
What is the InChIKey of [[(2R,4S,5R)-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-VQSBLYBRSA-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)/t18-,19?,20?,21+,22-/m1/s1.
What are the key properties of [[(2R,4S,5R)-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?
[[(2R,4S,5R)-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 [[(2R,4S,5R)-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 58714086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).