4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one

C24H23ClF4N3O8PS — CID 123770944

IUPAC4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one
SMILESCOc1ccc(OP(=S)(OCC2(C(F)F)OC(n3cc(Cl)c(N)nc3=O)C(F)(F)C2O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H23ClF4N3O8PS/c1-35-13-3-7-15(8-4-13)39-41(42,40-16-9-5-14(36-2)6-10-16)37-12-23(20(26)27)19(33)24(28,29)21(38-23)32-11-17(25)18(30)31-22(32)34/h3-11,19-21,33H,12H2,1-2H3,(H2,30,31,34)
InChIKeyGKAPHHPBNPCJKD-UHFFFAOYSA-N
MW655.95 g/mol
LogP4.42
Rot. Bonds11

About 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one

4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one (PubChem CID 123770944) has the molecular formula C24H23ClF4N3O8PS and a molecular weight of 655.95 g/mol. Its IUPAC name is 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one
PubChem CID123770944
Molecular FormulaC24H23ClF4N3O8PS
Molecular Weight655.95 g/mol
Exact Mass655.06
IUPAC Name4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one
SMILESCOc1ccc(OP(=S)(OCC2(C(F)F)OC(n3cc(Cl)c(N)nc3=O)C(F)(F)C2O)Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H23ClF4N3O8PS/c1-35-13-3-7-15(8-4-13)39-41(42,40-16-9-5-14(36-2)6-10-16)37-12-23(20(26)27)19(33)24(28,29)21(38-23)32-11-17(25)18(30)31-22(32)34/h3-11,19-21,33H,12H2,1-2H3,(H2,30,31,34)
InChIKeyGKAPHHPBNPCJKD-UHFFFAOYSA-N
XLogP4.42
TPSA136.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.95
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one
CID 118294340
[(2R,3R,5R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate
CID 118299830
4-amino-1-[(2R,3S,4R,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one
CID 118302469
1-[(2R,3S,4S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 118302318
4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123660501
[2-(difluoromethyl)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 123441081
[(2S,5S)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118294308
1-[(2S,5R)-5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 118294377
[(2R,3S,4S,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118302239
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol
CID 118294294
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate
CID 123730125
propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphinothioyl]amino]propanoate
CID 123176806

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one?
The IUPAC name of 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one (CID 123770944) is 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one is COc1ccc(OP(=S)(OCC2(C(F)F)OC(n3cc(Cl)c(N)nc3=O)C(F)(F)C2O)Oc2ccc(OC)cc2)cc1.
What is the InChIKey of 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one?
The InChIKey is GKAPHHPBNPCJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF4N3O8PS/c1-35-13-3-7-15(8-4-13)39-41(42,40-16-9-5-14(36-2)6-10-16)37-12-23(20(26)27)19(33)24(28,29)21(38-23)32-11-17(25)18(30)31-22(32)34/h3-11,19-21,33H,12H2,1-2H3,(H2,30,31,34).
What are the key properties of 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one?
4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one has a molecular weight of 655.95 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-chloropyrimidin-2-one is sourced from PubChem (CID 123770944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).