[4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid

C12H17N4O6P — CID 76783715

IUPAC[4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid
SMILESCOCC1OC(n2cnc3cncnc32)C(O)C1OP(C)(=O)O
InChIInChI=1S/C12H17N4O6P/c1-20-4-8-10(22-23(2,18)19)9(17)12(21-8)16-6-15-7-3-13-5-14-11(7)16/h3,5-6,8-10,12,17H,4H2,1-2H3,(H,18,19)
InChIKeySOLXCNKOMHWYEK-UHFFFAOYSA-N
MW344.26 g/mol
LogP-0.07
Rot. Bonds5

About [4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid

[4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid (PubChem CID 76783715) has the molecular formula C12H17N4O6P and a molecular weight of 344.26 g/mol. Its IUPAC name is [4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid
PubChem CID76783715
Molecular FormulaC12H17N4O6P
Molecular Weight344.26 g/mol
Exact Mass344.09
IUPAC Name[4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid
SMILESCOCC1OC(n2cnc3cncnc32)C(O)C1OP(C)(=O)O
InChIInChI=1S/C12H17N4O6P/c1-20-4-8-10(22-23(2,18)19)9(17)12(21-8)16-6-15-7-3-13-5-14-11(7)16/h3,5-6,8-10,12,17H,4H2,1-2H3,(H,18,19)
InChIKeySOLXCNKOMHWYEK-UHFFFAOYSA-N
XLogP-0.07
TPSA128.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 155792881
[(2R,3R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methyl dihydrogen phosphate
CID 163766650
[[(2R,3R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172677306
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol
CID 676112
(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 58319615
(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-purin-9-yloxolan-3-ol
CID 159661828
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 11593034
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-yloxolan-3-ol
CID 56980111
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 75277402
[hydroxy-[[4-hydroxy-5-(6-methylpurin-9-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-methylphosphinic acid
CID 157186759
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-methylphosphinic acid
CID 167019035
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] ethyl hydrogen phosphate
CID 102511265

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid?
The IUPAC name of [4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid (CID 76783715) is [4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid.
What is the SMILES notation for [4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid?
The canonical SMILES for [4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid is COCC1OC(n2cnc3cncnc32)C(O)C1OP(C)(=O)O.
What is the InChIKey of [4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid?
The InChIKey is SOLXCNKOMHWYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N4O6P/c1-20-4-8-10(22-23(2,18)19)9(17)12(21-8)16-6-15-7-3-13-5-14-11(7)16/h3,5-6,8-10,12,17H,4H2,1-2H3,(H,18,19).
What are the key properties of [4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid?
[4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid has a molecular weight of 344.26 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-(methoxymethyl)-5-purin-9-yloxolan-3-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 76783715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).