[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

C11H12F3N4O8P — CID 136762852

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]c(C(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H12F3N4O8P/c12-11(13,14)10-16-7-4(8(21)17-10)15-2-18(7)9-6(20)5(19)3(26-9)1-25-27(22,23)24/h2-3,5-6,9,19-20H,1H2,(H,16,17,21)(H2,22,23,24)/t3-,5-,6-,9-/m1/s1
InChIKeyPDAIQSUQIOURAM-UUOKFMHZSA-N
MW416.21 g/mol
LogP-1.13
Rot. Bonds4

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 136762852) has the molecular formula C11H12F3N4O8P and a molecular weight of 416.21 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID136762852
Molecular FormulaC11H12F3N4O8P
Molecular Weight416.21 g/mol
Exact Mass416.03
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]c(C(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H12F3N4O8P/c12-11(13,14)10-16-7-4(8(21)17-10)15-2-18(7)9-6(20)5(19)3(26-9)1-25-27(22,23)24/h2-3,5-6,9,19-20H,1H2,(H,16,17,21)(H2,22,23,24)/t3-,5-,6-,9-/m1/s1
InChIKeyPDAIQSUQIOURAM-UUOKFMHZSA-N
XLogP-1.13
TPSA180.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
CID 135887834
CID 135887834
[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid
CID 135976349
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567316
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135402016
[[(2R,3S,4R,5R)-5-(2-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874573
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
2-amino-9-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136849103
6-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-6-oxohexanoic acid
CID 135922976

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 136762852) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is O=c1[nH]c(C(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is PDAIQSUQIOURAM-UUOKFMHZSA-N. The full InChI is InChI=1S/C11H12F3N4O8P/c12-11(13,14)10-16-7-4(8(21)17-10)15-2-18(7)9-6(20)5(19)3(26-9)1-25-27(22,23)24/h2-3,5-6,9,19-20H,1H2,(H,16,17,21)(H2,22,23,24)/t3-,5-,6-,9-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 416.21 g/mol, XLogP of -1.13, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-oxo-2-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 136762852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).