2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one)

C91H98ClF3N20O25P4 — CID 159030844

About 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one)

2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one) (PubChem CID 159030844) has the molecular formula C91H98ClF3N20O25P4 and a molecular weight of 2088.24 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one).

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one)
• PubChem CID: 159030844
• Molecular Formula: C91H98ClF3N20O25P4
• Molecular Weight: 2088.24 g/mol
• Exact Mass: 2086.56
• IUPAC Name: 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one)
• SMILES: CC(=O)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.COc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)ccc1C.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1
• InChI: InChI=1S/C25H27FN5O7P.2C24H25FN5O6P.C18H21ClN5O6P/c1-16-6-7-18(11-21(16)35-2)20(32)13-38-39(34,37-12-17-4-3-5-19(26)10-17)15-36-9-8-31-14-28-22-23(31)29-25(27)30-24(22)33;2*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;1-12(25)8-29-31(27,30-9-13-3-2-4-14(19)7-13)11-28-6-5-24-10-21-15-16(24)22-18(20)23-17(15)26/h3-7,10-11,14H,8-9,12-13,15H2,1-2H3,(H3,27,29,30,33);2*2-8,11,14H,9-10,12-13,15H2,1H3,(H3,26,28,29,32);2-4,7,10H,5-6,8-9,11H2,1H3,(H3,20,22,23,26)
• InChIKey: JUWBQQZMVIEPLG-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 614.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 48
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2088.24
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-fluorophenyl)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-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one) (CID 159030844) is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-fluorophenyl)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-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-fluorophenyl)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-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one) is CC(=O)COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.COc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)ccc1C.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(F)c2)cc1.

What is the InChIKey of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one)?

The InChIKey is JUWBQQZMVIEPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN5O7P.2C24H25FN5O6P.C18H21ClN5O6P/c1-16-6-7-18(11-21(16)35-2)20(32)13-38-39(34,37-12-17-4-3-5-19(26)10-17)15-36-9-8-31-14-28-22-23(31)29-25(27)30-24(22)33;2*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;1-12(25)8-29-31(27,30-9-13-3-2-4-14(19)7-13)11-28-6-5-24-10-21-15-16(24)22-18(20)23-17(15)26/h3-7,10-11,14H,8-9,12-13,15H2,1-2H3,(H3,27,29,30,33);2*2-8,11,14H,9-10,12-13,15H2,1H3,(H3,26,28,29,32);2-4,7,10H,5-6,8-9,11H2,1H3,(H3,20,22,23,26).

What are the key properties of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one)?

2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one) has a molecular weight of 2088.24 g/mol, XLogP of 12.65, 48 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one) is sourced from PubChem (CID 159030844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).