[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid

C11H13F3N5O7P — CID 135976349

IUPAC[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid
SMILESNc1nc2c(ncn2C2O[C@H](COP(=O)(O)C(F)(F)F)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H13F3N5O7P/c12-11(13,14)27(23,24)25-1-3-5(20)6(21)9(26-3)19-2-16-4-7(19)17-10(15)18-8(4)22/h2-3,5-6,9,20-21H,1H2,(H,23,24)(H3,15,17,18,22)/t3-,5-,6-,9?/m1/s1
InChIKeyCPGRJVITWRYEPR-LZGMGDPASA-N
MW415.22 g/mol
LogP-0.96
Rot. Bonds4

About [(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid

[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid (PubChem CID 135976349) has the molecular formula C11H13F3N5O7P and a molecular weight of 415.22 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid.

Molecular Properties

Compound Name[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid
PubChem CID135976349
Molecular FormulaC11H13F3N5O7P
Molecular Weight415.22 g/mol
Exact Mass415.05
IUPAC Name[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid
SMILESNc1nc2c(ncn2C2O[C@H](COP(=O)(O)C(F)(F)F)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H13F3N5O7P/c12-11(13,14)27(23,24)25-1-3-5(20)6(21)9(26-3)19-2-16-4-7(19)17-10(15)18-8(4)22/h2-3,5-6,9,20-21H,1H2,(H,23,24)(H3,15,17,18,22)/t3-,5-,6-,9?/m1/s1
InChIKeyCPGRJVITWRYEPR-LZGMGDPASA-N
XLogP-0.96
TPSA185.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.22
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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,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
2-amino-9-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136849103
[[(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]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;azane
CID 137205854
potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 172642536
[(2S,3S,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 135827904
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-fluorophosphinic acid
CID 136806493
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphonamidic acid
CID 135479029

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid?
The IUPAC name of [(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid (CID 135976349) is [(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid.
What is the SMILES notation for [(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid?
The canonical SMILES for [(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid is Nc1nc2c(ncn2C2O[C@H](COP(=O)(O)C(F)(F)F)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid?
The InChIKey is CPGRJVITWRYEPR-LZGMGDPASA-N. The full InChI is InChI=1S/C11H13F3N5O7P/c12-11(13,14)27(23,24)25-1-3-5(20)6(21)9(26-3)19-2-16-4-7(19)17-10(15)18-8(4)22/h2-3,5-6,9,20-21H,1H2,(H,23,24)(H3,15,17,18,22)/t3-,5-,6-,9?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid?
[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid has a molecular weight of 415.22 g/mol, XLogP of -0.96, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid is sourced from PubChem (CID 135976349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).