2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one

C25H28N5O7P — CID 136953560

IUPAC2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)ccc1C
InChIInChI=1S/C25H28N5O7P/c1-17-8-9-19(12-21(17)34-2)20(31)14-37-38(33,36-13-18-6-4-3-5-7-18)16-35-11-10-30-15-27-22-23(30)28-25(26)29-24(22)32/h3-9,12,15H,10-11,13-14,16H2,1-2H3,(H3,26,28,29,32)
InChIKeyUVETWBNFROQEGH-UHFFFAOYSA-N
MW541.50 g/mol
LogP3.30
Rot. Bonds13

About 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953560) has the molecular formula C25H28N5O7P and a molecular weight of 541.50 g/mol. Its IUPAC name is 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID136953560
Molecular FormulaC25H28N5O7P
Molecular Weight541.50 g/mol
Exact Mass541.17
IUPAC Name2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)ccc1C
InChIInChI=1S/C25H28N5O7P/c1-17-8-9-19(12-21(17)34-2)20(31)14-37-38(33,36-13-18-6-4-3-5-7-18)16-35-11-10-30-15-27-22-23(30)28-25(26)29-24(22)32/h3-9,12,15H,10-11,13-14,16H2,1-2H3,(H3,26,28,29,32)
InChIKeyUVETWBNFROQEGH-UHFFFAOYSA-N
XLogP3.30
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

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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-[[(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
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-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953845
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 3-methoxy-4-methylbenzenecarbothioate;bis(S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate)
CID 159341465
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-fluorobenzenecarbothioate
CID 137014130
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-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953855
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 2-iodoethanethioate
CID 149375302
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 167599761
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid
CID 137014446
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate
CID 136953727

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953560) is 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)ccc1C.
What is the InChIKey of 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is UVETWBNFROQEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N5O7P/c1-17-8-9-19(12-21(17)34-2)20(31)14-37-38(33,36-13-18-6-4-3-5-7-18)16-35-11-10-30-15-27-22-23(30)28-25(26)29-24(22)32/h3-9,12,15H,10-11,13-14,16H2,1-2H3,(H3,26,28,29,32).
What are the key properties of 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 541.50 g/mol, XLogP of 3.30, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).