[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate

C13H22N5O6P — CID 135678206

IUPAC[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OCC1CC(N2CNc3c2nc(N)[nH]c3=O)C1CO
InChIInChI=1S/C13H22N5O6P/c1-2-23-25(21,22)24-5-7-3-9(8(7)4-19)18-6-15-10-11(18)16-13(14)17-12(10)20/h7-9,15,19H,2-6H2,1H3,(H,21,22)(H3,14,16,17,20)
InChIKeyDHMWKJBQHNSBKV-UHFFFAOYSA-N
MW375.32 g/mol
LogP-0.31
Rot. Bonds7

About [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate

[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate (PubChem CID 135678206) has the molecular formula C13H22N5O6P and a molecular weight of 375.32 g/mol. Its IUPAC name is [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate.

Molecular Properties

Compound Name[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate
PubChem CID135678206
Molecular FormulaC13H22N5O6P
Molecular Weight375.32 g/mol
Exact Mass375.13
IUPAC Name[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OCC1CC(N2CNc3c2nc(N)[nH]c3=O)C1CO
InChIInChI=1S/C13H22N5O6P/c1-2-23-25(21,22)24-5-7-3-9(8(7)4-19)18-6-15-10-11(18)16-13(14)17-12(10)20/h7-9,15,19H,2-6H2,1H3,(H,21,22)(H3,14,16,17,20)
InChIKeyDHMWKJBQHNSBKV-UHFFFAOYSA-N
XLogP-0.31
TPSA163.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 5-0.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate
CID 135678227
[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate
CID 135678226
[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-[[(3-fluorophenoxy)-hydroxyphosphoryl]oxymethyl]cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate
CID 135678230
[[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135505840
(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)phosphonic acid;1-methoxypropane
CID 135724745
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135567380
2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid
CID 173009169
[(2S,3E,5R)-5-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-3-(hydroxymethylidene)oxolan-2-yl]methyl dihydrogen phosphite
CID 174014372
2-amino-9-[hydroxy(3-hydroxypropoxy)methyl]-7,8-dihydro-1H-purin-6-one
CID 135668175
sodium;1-[(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)methoxymethoxy]ethylphosphonic acid;hydride
CID 173319638
[(1S,2S,3R)-3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-chlorophenyl) hydrogen phosphate
CID 67750038
[3-(2-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate
CID 19018885

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate?
The IUPAC name of [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate (CID 135678206) is [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate.
What is the SMILES notation for [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate?
The canonical SMILES for [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate is CCOP(=O)(O)OCC1CC(N2CNc3c2nc(N)[nH]c3=O)C1CO.
What is the InChIKey of [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate?
The InChIKey is DHMWKJBQHNSBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N5O6P/c1-2-23-25(21,22)24-5-7-3-9(8(7)4-19)18-6-15-10-11(18)16-13(14)17-12(10)20/h7-9,15,19H,2-6H2,1H3,(H,21,22)(H3,14,16,17,20).
What are the key properties of [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate?
[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate has a molecular weight of 375.32 g/mol, XLogP of -0.31, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate is sourced from PubChem (CID 135678206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).