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

C49H52Cl2N10O13P2 — CID 158273635

IUPAC2-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
SMILESCOc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1C.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H27ClN5O7P.C24H25ClN5O6P/c1-16-10-18(6-7-21(16)35-2)20(32)13-38-39(34,37-12-17-4-3-5-19(26)11-17)15-36-9-8-31-14-28-22-23(31)29-25(27)30-24(22)33;1-16-5-7-18(8-6-16)20(31)13-36-37(33,35-12-17-3-2-4-19(25)11-17)15-34-10-9-30-14-27-21-22(30)28-24(26)29-23(21)32/h3-7,10-11,14H,8-9,12-13,15H2,1-2H3,(H3,27,29,30,33);2-8,11,14H,9-10,12-13,15H2,1H3,(H3,26,28,29,32)
InChIKeyGJIODNLXKYKSEV-UHFFFAOYSA-N
MW1121.87 g/mol
LogP7.90
Rot. Bonds25

About 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

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 (PubChem CID 158273635) has the molecular formula C49H52Cl2N10O13P2 and a molecular weight of 1121.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158273635
Molecular FormulaC49H52Cl2N10O13P2
Molecular Weight1121.87 g/mol
Exact Mass1120.26
IUPAC Name2-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
SMILESCOc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1C.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H27ClN5O7P.C24H25ClN5O6P/c1-16-10-18(6-7-21(16)35-2)20(32)13-38-39(34,37-12-17-4-3-5-19(26)11-17)15-36-9-8-31-14-28-22-23(31)29-25(27)30-24(22)33;1-16-5-7-18(8-6-16)20(31)13-36-37(33,35-12-17-3-2-4-19(25)11-17)15-34-10-9-30-14-27-21-22(30)28-24(26)29-23(21)32/h3-7,10-11,14H,8-9,12-13,15H2,1-2H3,(H3,27,29,30,33);2-8,11,14H,9-10,12-13,15H2,1H3,(H3,26,28,29,32)
InChIKeyGJIODNLXKYKSEV-UHFFFAOYSA-N
XLogP7.90
TPSA312.07 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.87
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953547
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
CID 136953726
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-[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-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] benzenecarbothioate
CID 136953727
2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953834
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-[[(3-chlorophenyl)methoxy-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014470
2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953845
2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-(2-cyclohexyl-2-oxoethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953866
2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014056

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1C.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1.
What is the InChIKey of 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?
The InChIKey is GJIODNLXKYKSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN5O7P.C24H25ClN5O6P/c1-16-10-18(6-7-21(16)35-2)20(32)13-38-39(34,37-12-17-4-3-5-19(26)11-17)15-36-9-8-31-14-28-22-23(31)29-25(27)30-24(22)33;1-16-5-7-18(8-6-16)20(31)13-36-37(33,35-12-17-3-2-4-19(25)11-17)15-34-10-9-30-14-27-21-22(30)28-24(26)29-23(21)32/h3-7,10-11,14H,8-9,12-13,15H2,1-2H3,(H3,27,29,30,33);2-8,11,14H,9-10,12-13,15H2,1H3,(H3,26,28,29,32).
What are the key properties of 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?
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 has a molecular weight of 1121.87 g/mol, XLogP of 7.90, 25 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158273635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).