2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate

C74H87ClF2N20O18P4S — CID 158495099

IUPAC2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
SMILESCP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C26H29FN5O6PS.C16H19ClN5O4P.C16H19FN5O4P.C16H20N5O4P/c1-17-3-7-20(8-4-17)25(34)40-12-11-37-39(35,38-14-19-6-5-18(2)21(27)13-19)16-36-10-9-32-15-29-22-23(32)30-26(28)31-24(22)33;2*1-27(24,26-8-11-3-2-4-12(17)7-11)10-25-6-5-22-9-19-13-14(22)20-16(18)21-15(13)23;1-26(23,25-9-12-5-3-2-4-6-12)11-24-8-7-21-10-18-13-14(21)19-16(17)20-15(13)22/h3-8,13,15H,9-12,14,16H2,1-2H3,(H3,28,30,31,33);2*2-4,7,9H,5-6,8,10H2,1H3,(H3,18,20,21,23);2-6,10H,7-9,11H2,1H3,(H3,17,19,20,22)
InChIKeyHJEITYXVCXCEAX-UHFFFAOYSA-N
MW1774.04 g/mol
LogP10.63
Rot. Bonds37

About 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate

2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate (PubChem CID 158495099) has the molecular formula C74H87ClF2N20O18P4S and a molecular weight of 1774.04 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
PubChem CID158495099
Molecular FormulaC74H87ClF2N20O18P4S
Molecular Weight1774.04 g/mol
Exact Mass1772.48
IUPAC Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
SMILESCP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C26H29FN5O6PS.C16H19ClN5O4P.C16H19FN5O4P.C16H20N5O4P/c1-17-3-7-20(8-4-17)25(34)40-12-11-37-39(35,38-14-19-6-5-18(2)21(27)13-19)16-36-10-9-32-15-29-22-23(32)30-26(28)31-24(22)33;2*1-27(24,26-8-11-3-2-4-12(17)7-11)10-25-6-5-22-9-19-13-14(22)20-16(18)21-15(13)23;1-26(23,25-9-12-5-3-2-4-6-12)11-24-8-7-21-10-18-13-14(21)19-16(17)20-15(13)22/h3-8,13,15H,9-12,14,16H2,1-2H3,(H3,28,30,31,33);2*2-4,7,9H,5-6,8,10H2,1H3,(H3,18,20,21,23);2-6,10H,7-9,11H2,1H3,(H3,17,19,20,22)
InChIKeyHJEITYXVCXCEAX-UHFFFAOYSA-N
XLogP10.63
TPSA526.78 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds37
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001774.04
LogP ≤ 510.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
The IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate (CID 158495099) is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate.
What is the SMILES notation for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
The canonical SMILES for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate is CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)c(F)c2)cc1.
What is the InChIKey of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
The InChIKey is HJEITYXVCXCEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN5O6PS.C16H19ClN5O4P.C16H19FN5O4P.C16H20N5O4P/c1-17-3-7-20(8-4-17)25(34)40-12-11-37-39(35,38-14-19-6-5-18(2)21(27)13-19)16-36-10-9-32-15-29-22-23(32)30-26(28)31-24(22)33;2*1-27(24,26-8-11-3-2-4-12(17)7-11)10-25-6-5-22-9-19-13-14(22)20-16(18)21-15(13)23;1-26(23,25-9-12-5-3-2-4-6-12)11-24-8-7-21-10-18-13-14(21)19-16(17)20-15(13)22/h3-8,13,15H,9-12,14,16H2,1-2H3,(H3,28,30,31,33);2*2-4,7,9H,5-6,8,10H2,1H3,(H3,18,20,21,23);2-6,10H,7-9,11H2,1H3,(H3,17,19,20,22).
What are the key properties of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate?
2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate has a molecular weight of 1774.04 g/mol, XLogP of 10.63, 37 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[methyl(phenylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate is sourced from PubChem (CID 158495099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).