2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one

C25H25F3N5O6PS — CID 136987260

IUPAC2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILESCc1ccc(OP(=S)(OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](F)[C@@H]2O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C25H25F3N5O6PS/c1-13-3-7-15(8-4-13)38-40(41,39-16-9-5-14(2)6-10-16)36-11-25(23(27)28)19(34)17(26)22(37-25)33-12-30-18-20(33)31-24(29)32-21(18)35/h3-10,12,17,19,22-23,34H,11H2,1-2H3,(H3,29,31,32,35)/t17-,19-,22+,25+/m0/s1
InChIKeyXQSTWBBWZXHYTC-CMJNZLRFSA-N
MW611.54 g/mol
LogP3.95
Rot. Bonds9

About 2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 136987260) has the molecular formula C25H25F3N5O6PS and a molecular weight of 611.54 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
PubChem CID136987260
Molecular FormulaC25H25F3N5O6PS
Molecular Weight611.54 g/mol
Exact Mass611.12
IUPAC Name2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILESCc1ccc(OP(=S)(OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](F)[C@@H]2O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C25H25F3N5O6PS/c1-13-3-7-15(8-4-13)38-40(41,39-16-9-5-14(2)6-10-16)36-11-25(23(27)28)19(34)17(26)22(37-25)33-12-30-18-20(33)31-24(29)32-21(18)35/h3-10,12,17,19,22-23,34H,11H2,1-2H3,(H3,29,31,32,35)/t17-,19-,22+,25+/m0/s1
InChIKeyXQSTWBBWZXHYTC-CMJNZLRFSA-N
XLogP3.95
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.54
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 137058007
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methylphenyl) phosphate
CID 136987284
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 136987269
[(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
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-2-(difluoromethyl)oxolane-3,4-diol
CID 118299934
propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-oxo-2-propan-2-yloxyethyl)amino]phosphinothioyl]amino]propanoate
CID 137119313
4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123660501
propan-2-yl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
CID 137162023
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphinothioyl]amino]propanoate
CID 136987320
(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-(2-amino-6-oxo-1H-purin-9-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 137128841
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl bis(4-methoxyphenyl) phosphate
CID 118294176

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one (CID 136987260) is 2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one is Cc1ccc(OP(=S)(OC[C@@]2(C(F)F)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](F)[C@@H]2O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of 2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is XQSTWBBWZXHYTC-CMJNZLRFSA-N. The full InChI is InChI=1S/C25H25F3N5O6PS/c1-13-3-7-15(8-4-13)38-40(41,39-16-9-5-14(2)6-10-16)36-11-25(23(27)28)19(34)17(26)22(37-25)33-12-30-18-20(33)31-24(29)32-21(18)35/h3-10,12,17,19,22-23,34H,11H2,1-2H3,(H3,29,31,32,35)/t17-,19-,22+,25+/m0/s1.
What are the key properties of 2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 611.54 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3S,4R,5R)-5-[bis(4-methylphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136987260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).