propan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate

C32H41F2N4O12P — CID 126736187

IUPACpropan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCOc1cc(OC)c(C(=O)Nc2ccn(C(CF)O[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)CF)c(=O)n2)cc1OC
InChIInChI=1S/C32H41F2N4O12P/c1-19(2)48-31(41)20(3)37-51(43,50-21-10-8-7-9-11-21)47-18-27(23(39)16-33)49-29(17-34)38-13-12-28(36-32(38)42)35-30(40)22-14-25(45-5)26(46-6)15-24(22)44-4/h7-15,19-20,23,27,29,39H,16-18H2,1-6H3,(H,37,43)(H,35,36,40,42)/t20-,23+,27-,29?,51?/m1/s1
InChIKeyCVPGMIDMASXNOO-IQRSFNGOSA-N
MW742.67 g/mol
LogP3.84
Rot. Bonds20

About propan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 126736187) has the molecular formula C32H41F2N4O12P and a molecular weight of 742.67 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
PubChem CID126736187
Molecular FormulaC32H41F2N4O12P
Molecular Weight742.67 g/mol
Exact Mass742.24
IUPAC Namepropan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCOc1cc(OC)c(C(=O)Nc2ccn(C(CF)O[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)CF)c(=O)n2)cc1OC
InChIInChI=1S/C32H41F2N4O12P/c1-19(2)48-31(41)20(3)37-51(43,50-21-10-8-7-9-11-21)47-18-27(23(39)16-33)49-29(17-34)38-13-12-28(36-32(38)42)35-30(40)22-14-25(45-5)26(46-6)15-24(22)44-4/h7-15,19-20,23,27,29,39H,16-18H2,1-6H3,(H,37,43)(H,35,36,40,42)/t20-,23+,27-,29?,51?/m1/s1
InChIKeyCVPGMIDMASXNOO-IQRSFNGOSA-N
XLogP3.84
TPSA195.00 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.67
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze propan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

N-[1-[(1R)-1-[(3S)-4-fluoro-3-hydroxy-1-[[[(2S)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxybutan-2-yl]oxyethyl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 126736108
propan-2-yl (2R)-2-[[[(2R,3S,4S)-4-cyano-3-hydroxy-2-methoxy-4-[4-(methylsulfanylcarbonylamino)-2-oxopyrimidin-1-yl]butoxy]-phenoxyphosphoryl]amino]propanoate
CID 126538890
propan-2-yl (2R)-2-[[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,4,6-trimethoxybenzoyl)amino]pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126731144
propan-2-yl (2S)-2-[[[(2S,3S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-2-fluoro-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 134267338
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3,5-dihydroxypentoxy]-phenoxyphosphoryl]amino]propanoate
CID 123557433
6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 144710790
propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123679084
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methoxyhex-5-ynoxy]-phenoxyphosphoryl]amino]propanoate
CID 126512705
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 86270312
propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(2,3-dihydro-1,3-benzothiazole-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126731197

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (CID 126736187) is propan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is COc1cc(OC)c(C(=O)Nc2ccn(C(CF)O[C@H](COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)CF)c(=O)n2)cc1OC.
What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is CVPGMIDMASXNOO-IQRSFNGOSA-N. The full InChI is InChI=1S/C32H41F2N4O12P/c1-19(2)48-31(41)20(3)37-51(43,50-21-10-8-7-9-11-21)47-18-27(23(39)16-33)49-29(17-34)38-13-12-28(36-32(38)42)35-30(40)22-14-25(45-5)26(46-6)15-24(22)44-4/h7-15,19-20,23,27,29,39H,16-18H2,1-6H3,(H,37,43)(H,35,36,40,42)/t20-,23+,27-,29?,51?/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 742.67 g/mol, XLogP of 3.84, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[[(2R,3R)-4-fluoro-2-[2-fluoro-1-[2-oxo-4-[(2,4,5-trimethoxybenzoyl)amino]pyrimidin-1-yl]ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126736187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).