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

C135H166ClN26O32P5S — CID 158098497

IUPAC2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)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.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(CC)OCc2ccccc2)cc1
InChIInChI=1S/C27H33ClN5O6P.C27H31N6O6P.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;1-3-23(37-15-20-7-5-4-6-8-20)17-39-40(35,38-16-21-9-11-22(29-2)12-10-21)19-36-14-13-33-18-30-24-25(33)31-27(28)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);4-12,18,23H,3,13-17,19H2,1H3,(H3,28,31,32,34);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)
InChIKeyFOYOWJNOWPMWSU-UHFFFAOYSA-N
MW2887.35 g/mol
LogP22.02
Rot. Bonds76

About 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)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;2-amino-9-[2-[[(4-isocyanophenyl)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 158098497) has the molecular formula C135H166ClN26O32P5S and a molecular weight of 2887.35 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)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;2-amino-9-[2-[[(4-isocyanophenyl)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 CID158098497
Molecular FormulaC135H166ClN26O32P5S
Molecular Weight2887.35 g/mol
Exact Mass2885.03
IUPAC Name2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)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.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(CC)OCc2ccccc2)cc1
InChIInChI=1S/C27H33ClN5O6P.C27H31N6O6P.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;1-3-23(37-15-20-7-5-4-6-8-20)17-39-40(35,38-16-21-9-11-22(29-2)12-10-21)19-36-14-13-33-18-30-24-25(33)31-27(28)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);4-12,18,23H,3,13-17,19H2,1H3,(H3,28,31,32,34);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)
InChIKeyFOYOWJNOWPMWSU-UHFFFAOYSA-N
XLogP22.02
TPSA756.40 Ų
H-Bond Donors10
H-Bond Acceptors52
Rotatable Bonds76
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002887.35
LogP ≤ 522.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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;2-amino-9-[2-[[(4-isocyanophenyl)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

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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;2-amino-9-[2-[[(4-isocyanophenyl)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;2-amino-9-[2-[[(4-isocyanophenyl)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 158098497) is 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)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;2-amino-9-[2-[[(4-isocyanophenyl)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;2-amino-9-[2-[[(4-isocyanophenyl)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.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(CC)OCc2ccccc2)cc1.
What is the InChIKey of 2-amino-9-[2-[[(3-chloro-4-methylphenyl)methoxy-(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)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 FOYOWJNOWPMWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN5O6P.C27H31N6O6P.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;1-3-23(37-15-20-7-5-4-6-8-20)17-39-40(35,38-16-21-9-11-22(29-2)12-10-21)19-36-14-13-33-18-30-24-25(33)31-27(28)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);4-12,18,23H,3,13-17,19H2,1H3,(H3,28,31,32,34);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;2-amino-9-[2-[[(4-isocyanophenyl)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;2-amino-9-[2-[[(4-isocyanophenyl)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 2887.35 g/mol, XLogP of 22.02, 76 rotatable bonds, 10 hydrogen bond donors, and 52 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;2-amino-9-[2-[[(4-isocyanophenyl)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 158098497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).