[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid

C18H18F2N5O8P — CID 89355968

IUPAC[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)C(F)(F)C(=O)c2ccccc2O)C(O)[C@@H]1O
InChIInChI=1S/C18H18F2N5O8P/c19-18(20,14(29)8-3-1-2-4-9(8)26)34(30,31)32-5-10-12(27)13(28)17(33-10)25-7-24-11-15(21)22-6-23-16(11)25/h1-4,6-7,10,12-13,17,26-28H,5H2,(H,30,31)(H2,21,22,23)/t10-,12?,13+,17-/m1/s1
InChIKeyBBGAIFCZTYTOBK-LXAXPIHBSA-N
MW501.34 g/mol
LogP0.41
Rot. Bonds7

About [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid

[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid (PubChem CID 89355968) has the molecular formula C18H18F2N5O8P and a molecular weight of 501.34 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid
PubChem CID89355968
Molecular FormulaC18H18F2N5O8P
Molecular Weight501.34 g/mol
Exact Mass501.09
IUPAC Name[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)C(F)(F)C(=O)c2ccccc2O)C(O)[C@@H]1O
InChIInChI=1S/C18H18F2N5O8P/c19-18(20,14(29)8-3-1-2-4-9(8)26)34(30,31)32-5-10-12(27)13(28)17(33-10)25-7-24-11-15(21)22-6-23-16(11)25/h1-4,6-7,10,12-13,17,26-28H,5H2,(H,30,31)(H2,21,22,23)/t10-,12?,13+,17-/m1/s1
InChIKeyBBGAIFCZTYTOBK-LXAXPIHBSA-N
XLogP0.41
TPSA203.14 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.34
LogP ≤ 50.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 131877550
CID 131877550
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2-fluorobenzoyl) phosphate
CID 162370997
[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid
CID 88911009
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
CID 172640163
CID 172640163
sodium [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23704776
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphinic acid
CID 10259194
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid?
The IUPAC name of [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid (CID 89355968) is [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid.
What is the SMILES notation for [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid?
The canonical SMILES for [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)C(F)(F)C(=O)c2ccccc2O)C(O)[C@@H]1O.
What is the InChIKey of [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid?
The InChIKey is BBGAIFCZTYTOBK-LXAXPIHBSA-N. The full InChI is InChI=1S/C18H18F2N5O8P/c19-18(20,14(29)8-3-1-2-4-9(8)26)34(30,31)32-5-10-12(27)13(28)17(33-10)25-7-24-11-15(21)22-6-23-16(11)25/h1-4,6-7,10,12-13,17,26-28H,5H2,(H,30,31)(H2,21,22,23)/t10-,12?,13+,17-/m1/s1.
What are the key properties of [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid?
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid has a molecular weight of 501.34 g/mol, XLogP of 0.41, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid is sourced from PubChem (CID 89355968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).