2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one

C24H26N5O6P — CID 136953845

IUPAC2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCOCCP(=O)(OCC(=O)c2ccccc2)OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H26N5O6P/c25-24-27-22-21(23(31)28-24)26-17-29(22)11-12-33-13-14-36(32,34-15-18-7-3-1-4-8-18)35-16-20(30)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H3,25,27,28,31)
InChIKeyUVZPVCYKFYQION-UHFFFAOYSA-N
MW511.48 g/mol
LogP3.03
Rot. Bonds13

About 2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one (PubChem CID 136953845) has the molecular formula C24H26N5O6P and a molecular weight of 511.48 g/mol. Its IUPAC name is 2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
PubChem CID136953845
Molecular FormulaC24H26N5O6P
Molecular Weight511.48 g/mol
Exact Mass511.16
IUPAC Name2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCOCCP(=O)(OCC(=O)c2ccccc2)OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H26N5O6P/c25-24-27-22-21(23(31)28-24)26-17-29(22)11-12-33-13-14-36(32,34-15-18-7-3-1-4-8-18)35-16-20(30)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H3,25,27,28,31)
InChIKeyUVZPVCYKFYQION-UHFFFAOYSA-N
XLogP3.03
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953547
2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953855
2-amino-9-[2-[2-[(3-bromophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 137014188
2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953560
2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953851
2-amino-9-[2-[2-[(2-cyclohexyl-2-oxoethoxy)-[(3-fluorophenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953859
2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-(2-cyclohexyl-2-oxoethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953866
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate
CID 137014130
2-amino-9-[2-[2-[(3-fluoro-4-methoxyphenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953877
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate
CID 149375302
2-amino-9-[2-[[(3-chlorophenyl)methoxy-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 158273635
2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 158741377

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one (CID 136953845) is 2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one is Nc1nc2c(ncn2CCOCCP(=O)(OCC(=O)c2ccccc2)OCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The InChIKey is UVZPVCYKFYQION-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N5O6P/c25-24-27-22-21(23(31)28-24)26-17-29(22)11-12-33-13-14-36(32,34-15-18-7-3-1-4-8-18)35-16-20(30)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H3,25,27,28,31).
What are the key properties of 2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one has a molecular weight of 511.48 g/mol, XLogP of 3.03, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).