4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

C24H24F4N3O9PS — CID 118294399

IUPAC4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
SMILESCOc1ccc(OSP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3ccc(N)nc3=O)[C@H](O)C2(F)F)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24F4N3O9PS/c1-35-14-3-7-16(8-4-14)39-41(34,42-40-17-9-5-15(36-2)6-10-17)37-13-23(21(25)26)24(27,28)19(32)20(38-23)31-12-11-18(29)30-22(31)33/h3-12,19-21,32H,13H2,1-2H3,(H2,29,30,33)/t19-,20+,23-,41?/m0/s1
InChIKeyVXYPOOPNGXHHKI-WDKPOIDASA-N
MW637.50 g/mol
LogP4.30
Rot. Bonds12

About 4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 118294399) has the molecular formula C24H24F4N3O9PS and a molecular weight of 637.50 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
PubChem CID118294399
Molecular FormulaC24H24F4N3O9PS
Molecular Weight637.50 g/mol
Exact Mass637.09
IUPAC Name4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
SMILESCOc1ccc(OSP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3ccc(N)nc3=O)[C@H](O)C2(F)F)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24F4N3O9PS/c1-35-14-3-7-16(8-4-14)39-41(34,42-40-17-9-5-15(36-2)6-10-17)37-13-23(21(25)26)24(27,28)19(32)20(38-23)31-12-11-18(29)30-22(31)33/h3-12,19-21,32H,13H2,1-2H3,(H2,29,30,33)/t19-,20+,23-,41?/m0/s1
InChIKeyVXYPOOPNGXHHKI-WDKPOIDASA-N
XLogP4.30
TPSA153.59 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118302527
[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 123297565
[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 147734127
propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]propanoate
CID 118300120
4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123660501
propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
CID 118300128
1-[(2R,3S,4S,5R)-5-(difluoromethyl)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 118294161
propan-2-yl (2S)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 118300136
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 162594800
1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 118294377
[(2S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate
CID 136987340
4-amino-1-[(2R,3S,4S,5R)-5-(difluoromethyl)-5-ethyl-3-hydroxy-4-methyloxolan-2-yl]pyrimidin-2-one
CID 118300189

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 118294399) is 4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is COc1ccc(OSP(=O)(OC[C@@]2(C(F)F)O[C@@H](n3ccc(N)nc3=O)[C@H](O)C2(F)F)Oc2ccc(OC)cc2)cc1.
What is the InChIKey of 4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The InChIKey is VXYPOOPNGXHHKI-WDKPOIDASA-N. The full InChI is InChI=1S/C24H24F4N3O9PS/c1-35-14-3-7-16(8-4-14)39-41(34,42-40-17-9-5-15(36-2)6-10-17)37-13-23(21(25)26)24(27,28)19(32)20(38-23)31-12-11-18(29)30-22(31)33/h3-12,19-21,32H,13H2,1-2H3,(H2,29,30,33)/t19-,20+,23-,41?/m0/s1.
What are the key properties of 4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 637.50 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[[(4-methoxyphenoxy)-(4-methoxyphenoxy)sulfanylphosphoryl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 118294399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).