[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid

C12H18N5O6P — CID 136630273

IUPAC[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
SMILESCOCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1OP(C)(=O)O
InChIInChI=1S/C12H18N5O6P/c1-21-4-7-6(23-24(2,19)20)3-8(22-7)17-5-14-9-10(17)15-12(13)16-11(9)18/h5-8H,3-4H2,1-2H3,(H,19,20)(H3,13,15,16,18)
InChIKeyRWPMTZSJILJVDF-UHFFFAOYSA-N
MW359.28 g/mol
LogP-0.16
Rot. Bonds5

About [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid

[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid (PubChem CID 136630273) has the molecular formula C12H18N5O6P and a molecular weight of 359.28 g/mol. Its IUPAC name is [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
PubChem CID136630273
Molecular FormulaC12H18N5O6P
Molecular Weight359.28 g/mol
Exact Mass359.10
IUPAC Name[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
SMILESCOCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1OP(C)(=O)O
InChIInChI=1S/C12H18N5O6P/c1-21-4-7-6(23-24(2,19)20)3-8(22-7)17-5-14-9-10(17)15-12(13)16-11(9)18/h5-8H,3-4H2,1-2H3,(H,19,20)(H3,13,15,16,18)
InChIKeyRWPMTZSJILJVDF-UHFFFAOYSA-N
XLogP-0.16
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 5-0.16
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

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 137104151
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 135990398
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] methyl phosphate
CID 135990397
2-amino-9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]-1H-purin-6-one
CID 166508373
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 177435882
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid
CID 137092579
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170904674
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
[(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 144545342
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166570879

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid?
The IUPAC name of [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid (CID 136630273) is [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid.
What is the SMILES notation for [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid?
The canonical SMILES for [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid is COCC1OC(n2cnc3c(=O)[nH]c(N)nc32)CC1OP(C)(=O)O.
What is the InChIKey of [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid?
The InChIKey is RWPMTZSJILJVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N5O6P/c1-21-4-7-6(23-24(2,19)20)3-8(22-7)17-5-14-9-10(17)15-12(13)16-11(9)18/h5-8H,3-4H2,1-2H3,(H,19,20)(H3,13,15,16,18).
What are the key properties of [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid?
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid has a molecular weight of 359.28 g/mol, XLogP of -0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 136630273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).