[5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate

C11H16N5O7P — CID 5232176

IUPAC[5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate
SMILESCOP(=O)([O-])OCC1OC([n+]2c[nH]c3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C11H16N5O7P/c1-21-24(19,20)22-2-5-7(17)8(18)11(23-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H3,12,13,14,19,20)
InChIKeyPUKKUJMPDHKUJL-UHFFFAOYSA-N
MW361.25 g/mol
LogP-2.42
Rot. Bonds5

About [5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate

[5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate (PubChem CID 5232176) has the molecular formula C11H16N5O7P and a molecular weight of 361.25 g/mol. Its IUPAC name is [5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate.

Molecular Properties

Compound Name[5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate
PubChem CID5232176
Molecular FormulaC11H16N5O7P
Molecular Weight361.25 g/mol
Exact Mass361.08
IUPAC Name[5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate
SMILESCOP(=O)([O-])OCC1OC([n+]2c[nH]c3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C11H16N5O7P/c1-21-24(19,20)22-2-5-7(17)8(18)11(23-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H3,12,13,14,19,20)
InChIKeyPUKKUJMPDHKUJL-UHFFFAOYSA-N
XLogP-2.42
TPSA179.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 5-2.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 5232275
[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(4-hydroxybenzoyl)sulfamate
CID 101417742
[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 122231973
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(1H-imidazo[2,1-f]purin-3-ium-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl phosphate
CID 137349267
[[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
CID 101413213
[[(2R,3S,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
CID 6398457
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 153411207
[1-[[(3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxypropan-2-yl] phosphate;methane
CID 160839691
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
[3-[[(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(3S,4R,5R)-5-(2-amino-6-oxo-1,7-dihydropurin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 140926148
acetyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 25201135
diazanium;[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 162679257

Frequently Asked Questions

What is the IUPAC name of [5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate?
The IUPAC name of [5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate (CID 5232176) is [5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate.
What is the SMILES notation for [5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate?
The canonical SMILES for [5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate is COP(=O)([O-])OCC1OC([n+]2c[nH]c3c(N)ncnc32)C(O)C1O.
What is the InChIKey of [5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate?
The InChIKey is PUKKUJMPDHKUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N5O7P/c1-21-24(19,20)22-2-5-7(17)8(18)11(23-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H3,12,13,14,19,20).
What are the key properties of [5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate?
[5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate has a molecular weight of 361.25 g/mol, XLogP of -2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-amino-7H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl phosphate is sourced from PubChem (CID 5232176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).