2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

C108H135ClN20O26P4S — CID 161267381

IUPAC2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(Cl)c1)OCc1ccccc1.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1)OCc1ccccc1.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1)OCc1ccccc1.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(S(C)(=O)=O)cc1)OCc1ccccc1
InChIInChI=1S/C27H33ClN5O6P.C27H34N5O8PS.2C27H34N5O6P/c1-3-22(37-14-20-7-5-4-6-8-20)16-39-40(35,38-15-21-10-9-19(2)23(28)13-21)18-36-12-11-33-17-30-24-25(33)31-27(29)32-26(24)34;1-3-22(38-15-20-7-5-4-6-8-20)17-40-41(34,39-16-21-9-11-23(12-10-21)42(2,35)36)19-37-14-13-32-18-29-24-25(32)30-27(28)31-26(24)33;2*1-3-23(36-15-21-7-5-4-6-8-21)17-38-39(34,37-16-22-11-9-20(2)10-12-22)19-35-14-13-32-18-29-24-25(32)30-27(28)31-26(24)33/h4-10,13,17,22H,3,11-12,14-16,18H2,1-2H3,(H3,29,31,32,34);4-12,18,22H,3,13-17,19H2,1-2H3,(H3,28,30,31,33);2*4-12,18,23H,3,13-17,19H2,1-2H3,(H3,28,30,31,33)
InChIKeyVDJDRIJDXNNAFD-UHFFFAOYSA-N
MW2320.80 g/mol
LogP17.37
Rot. Bonds61

About 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 161267381) has the molecular formula C108H135ClN20O26P4S and a molecular weight of 2320.80 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID161267381
Molecular FormulaC108H135ClN20O26P4S
Molecular Weight2320.80 g/mol
Exact Mass2318.82
IUPAC Name2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(Cl)c1)OCc1ccccc1.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1)OCc1ccccc1.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1)OCc1ccccc1.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(S(C)(=O)=O)cc1)OCc1ccccc1
InChIInChI=1S/C27H33ClN5O6P.C27H34N5O8PS.2C27H34N5O6P/c1-3-22(37-14-20-7-5-4-6-8-20)16-39-40(35,38-15-21-10-9-19(2)23(28)13-21)18-36-12-11-33-17-30-24-25(33)31-27(29)32-26(24)34;1-3-22(38-15-20-7-5-4-6-8-20)17-40-41(34,39-16-21-9-11-23(12-10-21)42(2,35)36)19-37-14-13-32-18-29-24-25(32)30-27(28)31-26(24)33;2*1-3-23(36-15-21-7-5-4-6-8-21)17-38-39(34,37-16-22-11-9-20(2)10-12-22)19-35-14-13-32-18-29-24-25(32)30-27(28)31-26(24)33/h4-10,13,17,22H,3,11-12,14-16,18H2,1-2H3,(H3,29,31,32,34);4-12,18,22H,3,13-17,19H2,1-2H3,(H3,28,30,31,33);2*4-12,18,23H,3,13-17,19H2,1-2H3,(H3,28,30,31,33)
InChIKeyVDJDRIJDXNNAFD-UHFFFAOYSA-N
XLogP17.37
TPSA608.46 Ų
H-Bond Donors8
H-Bond Acceptors42
Rotatable Bonds61
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002320.80
LogP ≤ 517.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1042

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-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl-[(4-methylsulfonylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 161463295
2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-butoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 163798476
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-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-oxobutan-2-ylamino)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 163619123
2-amino-9-[2-[[(3-bromophenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chloro-4-methylphenyl)methoxy]phosphoryl]amino]propanoate
CID 159661131
2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953532
2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953560
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-[[(4-methylphenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014441
2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014494
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate
CID 137014083
2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-octadecoxyethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953834

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 161267381) is 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(Cl)c1)OCc1ccccc1.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1)OCc1ccccc1.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1)OCc1ccccc1.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(S(C)(=O)=O)cc1)OCc1ccccc1.
What is the InChIKey of 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is VDJDRIJDXNNAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN5O6P.C27H34N5O8PS.2C27H34N5O6P/c1-3-22(37-14-20-7-5-4-6-8-20)16-39-40(35,38-15-21-10-9-19(2)23(28)13-21)18-36-12-11-33-17-30-24-25(33)31-27(29)32-26(24)34;1-3-22(38-15-20-7-5-4-6-8-20)17-40-41(34,39-16-21-9-11-23(12-10-21)42(2,35)36)19-37-14-13-32-18-29-24-25(32)30-27(28)31-26(24)33;2*1-3-23(36-15-21-7-5-4-6-8-21)17-38-39(34,37-16-22-11-9-20(2)10-12-22)19-35-14-13-32-18-29-24-25(32)30-27(28)31-26(24)33/h4-10,13,17,22H,3,11-12,14-16,18H2,1-2H3,(H3,29,31,32,34);4-12,18,22H,3,13-17,19H2,1-2H3,(H3,28,30,31,33);2*4-12,18,23H,3,13-17,19H2,1-2H3,(H3,28,30,31,33).
What are the key properties of 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 2320.80 g/mol, XLogP of 17.37, 61 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(4-methylsulfonylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 161267381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).