[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate

C18H24N5O7P — CID 135678226

IUPAC[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate
SMILESCOc1ccc(OP(=O)(O)OCC2C(CO)CC2N2CNc3c2nc(N)[nH]c3=O)cc1
InChIInChI=1S/C18H24N5O7P/c1-28-11-2-4-12(5-3-11)30-31(26,27)29-8-13-10(7-24)6-14(13)23-9-20-15-16(23)21-18(19)22-17(15)25/h2-5,10,13-14,20,24H,6-9H2,1H3,(H,26,27)(H3,19,21,22,25)
InChIKeyVJEVSGROLSWKJJ-UHFFFAOYSA-N
MW453.39 g/mol
LogP0.74
Rot. Bonds8

About [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate

[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate (PubChem CID 135678226) has the molecular formula C18H24N5O7P and a molecular weight of 453.39 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate
PubChem CID135678226
Molecular FormulaC18H24N5O7P
Molecular Weight453.39 g/mol
Exact Mass453.14
IUPAC Name[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate
SMILESCOc1ccc(OP(=O)(O)OCC2C(CO)CC2N2CNc3c2nc(N)[nH]c3=O)cc1
InChIInChI=1S/C18H24N5O7P/c1-28-11-2-4-12(5-3-11)30-31(26,27)29-8-13-10(7-24)6-14(13)23-9-20-15-16(23)21-18(19)22-17(15)25/h2-5,10,13-14,20,24H,6-9H2,1H3,(H,26,27)(H3,19,21,22,25)
InChIKeyVJEVSGROLSWKJJ-UHFFFAOYSA-N
XLogP0.74
TPSA172.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[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
[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl ethyl hydrogen phosphate
CID 135678206
[3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (2-fluorophenyl) hydrogen phosphate
CID 135678227
[2-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-chlorophenyl) hydrogen phosphate
CID 19018919
(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-(2-aminopurin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (3-fluorophenyl) hydrogen phosphate
CID 19018867
2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-1H-purin-6-one;phosphoric acid
CID 173009169
[[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135505840
[3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutyl]methyl (4-fluorophenyl) hydrogen phosphate
CID 19018865
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

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate?
The IUPAC name of [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate (CID 135678226) is [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate.
What is the SMILES notation for [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate?
The canonical SMILES for [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate is COc1ccc(OP(=O)(O)OCC2C(CO)CC2N2CNc3c2nc(N)[nH]c3=O)cc1.
What is the InChIKey of [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate?
The InChIKey is VJEVSGROLSWKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N5O7P/c1-28-11-2-4-12(5-3-11)30-31(26,27)29-8-13-10(7-24)6-14(13)23-9-20-15-16(23)21-18(19)22-17(15)25/h2-5,10,13-14,20,24H,6-9H2,1H3,(H,26,27)(H3,19,21,22,25).
What are the key properties of [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate?
[2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate has a molecular weight of 453.39 g/mol, XLogP of 0.74, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-4-(hydroxymethyl)cyclobutyl]methyl (4-methoxyphenyl) hydrogen phosphate is sourced from PubChem (CID 135678226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).