2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

C100H150ClF2N21O21P4 — CID 158435130

IUPAC2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CCCCCCCCCCCCCCCCOCCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccnc1.COc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1F.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1
InChIInChI=1S/C34H55FN5O6P.C33H55N6O6P.C17H21FN5O5P.C16H19ClN5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-43-22-17-23-45-47(42,46-26-29-18-16-19-30(35)25-29)28-44-24-20-40-27-37-31-32(40)38-34(36)39-33(31)41;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-42-22-17-23-44-46(41,45-26-29-18-16-19-35-25-29)28-43-24-20-39-27-36-30-31(39)37-33(34)38-32(30)40;1-26-13-4-3-11(7-12(13)18)8-28-29(2,25)10-27-6-5-23-9-20-14-15(23)21-17(19)22-16(14)24;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/h16,18-19,25,27H,2-15,17,20-24,26,28H2,1H3,(H3,36,38,39,41);16,18-19,25,27H,2-15,17,20-24,26,28H2,1H3,(H3,34,37,38,40);3-4,7,9H,5-6,8,10H2,1-2H3,(H3,19,21,22,24);2-4,7,9H,5-6,8,10H2,1H3,(H3,18,20,21,23)
InChIKeyHCDCAFFRSSZICS-UHFFFAOYSA-N
MW2179.77 g/mol
LogP19.92
Rot. Bonds73

About 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 158435130) has the molecular formula C100H150ClF2N21O21P4 and a molecular weight of 2179.77 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-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID158435130
Molecular FormulaC100H150ClF2N21O21P4
Molecular Weight2179.77 g/mol
Exact Mass2177.99
IUPAC Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CCCCCCCCCCCCCCCCOCCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccnc1.COc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1F.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1
InChIInChI=1S/C34H55FN5O6P.C33H55N6O6P.C17H21FN5O5P.C16H19ClN5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-43-22-17-23-45-47(42,46-26-29-18-16-19-30(35)25-29)28-44-24-20-40-27-37-31-32(40)38-34(36)39-33(31)41;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-42-22-17-23-44-46(41,45-26-29-18-16-19-35-25-29)28-43-24-20-39-27-36-30-31(39)37-33(34)38-32(30)40;1-26-13-4-3-11(7-12(13)18)8-28-29(2,25)10-27-6-5-23-9-20-14-15(23)21-17(19)22-16(14)24;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/h16,18-19,25,27H,2-15,17,20-24,26,28H2,1H3,(H3,36,38,39,41);16,18-19,25,27H,2-15,17,20-24,26,28H2,1H3,(H3,34,37,38,40);3-4,7,9H,5-6,8,10H2,1-2H3,(H3,19,21,22,24);2-4,7,9H,5-6,8,10H2,1H3,(H3,18,20,21,23)
InChIKeyHCDCAFFRSSZICS-UHFFFAOYSA-N
XLogP19.92
TPSA559.52 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds73
Heavy Atoms149
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002179.77
LogP ≤ 519.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

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-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)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

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-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 158435130) is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.
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-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is CCCCCCCCCCCCCCCCOCCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CCCCCCCCCCCCCCCCOCCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccnc1.COc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1F.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.
What is the InChIKey of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is HCDCAFFRSSZICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55FN5O6P.C33H55N6O6P.C17H21FN5O5P.C16H19ClN5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-43-22-17-23-45-47(42,46-26-29-18-16-19-30(35)25-29)28-44-24-20-40-27-37-31-32(40)38-34(36)39-33(31)41;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-42-22-17-23-44-46(41,45-26-29-18-16-19-35-25-29)28-43-24-20-39-27-36-30-31(39)37-33(34)38-32(30)40;1-26-13-4-3-11(7-12(13)18)8-28-29(2,25)10-27-6-5-23-9-20-14-15(23)21-17(19)22-16(14)24;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/h16,18-19,25,27H,2-15,17,20-24,26,28H2,1H3,(H3,36,38,39,41);16,18-19,25,27H,2-15,17,20-24,26,28H2,1H3,(H3,34,37,38,40);3-4,7,9H,5-6,8,10H2,1-2H3,(H3,19,21,22,24);2-4,7,9H,5-6,8,10H2,1H3,(H3,18,20,21,23).
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-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 2179.77 g/mol, XLogP of 19.92, 73 rotatable bonds, 8 hydrogen bond donors, and 38 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-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 158435130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).