[(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate

C13H16N5O6P — CID 158306031

IUPAC[(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](Cn2cnc3c2ncn2ccnc32)C[C@@H]1O
InChIInChI=1S/C13H16N5O6P/c19-9-3-8(24-10(9)5-23-25(20,21)22)4-18-6-15-11-12-14-1-2-17(12)7-16-13(11)18/h1-2,6-10,19H,3-5H2,(H2,20,21,22)/t8-,9+,10-/m1/s1
InChIKeyGNCAAKWAGCTTSO-KXUCPTDWSA-N
MW369.27 g/mol
LogP-0.29
Rot. Bonds5

About [(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 158306031) has the molecular formula C13H16N5O6P and a molecular weight of 369.27 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID158306031
Molecular FormulaC13H16N5O6P
Molecular Weight369.27 g/mol
Exact Mass369.08
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1O[C@@H](Cn2cnc3c2ncn2ccnc32)C[C@@H]1O
InChIInChI=1S/C13H16N5O6P/c19-9-3-8(24-10(9)5-23-25(20,21)22)4-18-6-15-11-12-14-1-2-17(12)7-16-13(11)18/h1-2,6-10,19H,3-5H2,(H2,20,21,22)/t8-,9+,10-/m1/s1
InChIKeyGNCAAKWAGCTTSO-KXUCPTDWSA-N
XLogP-0.29
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171361373
[[(2R,3S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138660451
(2R,3S,5R)-2-(hydroxymethyl)-5-[4-(imidazo[2,1-f]purin-3-ylmethyl)triazol-1-yl]oxolan-3-ol
CID 44579158
[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 59960729
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
CID 131880854
CID 131880854
2'-Deoxyinosine-5'-phosphate sodium
CID 135705215
[(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 102318272
[5-(2,6-dioxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 25245836

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate (CID 158306031) is [(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1O[C@@H](Cn2cnc3c2ncn2ccnc32)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is GNCAAKWAGCTTSO-KXUCPTDWSA-N. The full InChI is InChI=1S/C13H16N5O6P/c19-9-3-8(24-10(9)5-23-25(20,21)22)4-18-6-15-11-12-14-1-2-17(12)7-16-13(11)18/h1-2,6-10,19H,3-5H2,(H2,20,21,22)/t8-,9+,10-/m1/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 369.27 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 158306031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).