[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;bis([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate)

C91H98BrCl3N20O33P4 — CID 158422723

About [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;bis([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate)

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;bis([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate) (PubChem CID 158422723) has the molecular formula C91H98BrCl3N20O33P4 and a molecular weight of 2310.05 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;bis([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate).

Molecular Properties

• Compound Name: [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;bis([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate)
• PubChem CID: 158422723
• Molecular Formula: C91H98BrCl3N20O33P4
• Molecular Weight: 2310.05 g/mol
• Exact Mass: 2306.38
• IUPAC Name: [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;bis([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate)
• SMILES: COC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.COc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)ccc1C.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C25H27ClN5O9P.2C24H25ClN5O8P.C18H21BrN5O8P/c1-16-6-7-19(11-20(16)35-2)40-25(33)37-14-39-41(34,38-12-17-4-3-5-18(26)10-17)15-36-9-8-31-13-28-21-22(31)29-24(27)30-23(21)32;2*1-16-5-7-19(8-6-16)38-24(32)35-14-37-39(33,36-12-17-3-2-4-18(25)11-17)15-34-10-9-30-13-27-20-21(30)28-23(26)29-22(20)31;1-28-18(26)30-10-32-33(27,31-8-12-3-2-4-13(19)7-12)11-29-6-5-24-9-21-14-15(24)22-17(20)23-16(14)25/h3-7,10-11,13H,8-9,12,14-15H2,1-2H3,(H3,27,29,30,32);2*2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31);2-4,7,9H,5-6,8,10-11H2,1H3,(H3,20,22,23,25)
• InChIKey: HARIIHLRBNSDPD-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 688.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 49
• Rotatable Bonds: 48
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2310.05
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;bis([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate)?

The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;bis([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate) (CID 158422723) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;bis([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate).

What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;bis([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate)?

The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;bis([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate) is COC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Br)c1.COc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)ccc1C.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1.

What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;bis([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate)?

The InChIKey is HARIIHLRBNSDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN5O9P.2C24H25ClN5O8P.C18H21BrN5O8P/c1-16-6-7-19(11-20(16)35-2)40-25(33)37-14-39-41(34,38-12-17-4-3-5-18(26)10-17)15-36-9-8-31-13-28-21-22(31)29-24(27)30-23(21)32;2*1-16-5-7-19(8-6-16)38-24(32)35-14-37-39(33,36-12-17-3-2-4-18(25)11-17)15-34-10-9-30-13-27-20-21(30)28-23(26)29-22(20)31;1-28-18(26)30-10-32-33(27,31-8-12-3-2-4-13(19)7-12)11-29-6-5-24-9-21-14-15(24)22-17(20)23-16(14)25/h3-7,10-11,13H,8-9,12,14-15H2,1-2H3,(H3,27,29,30,32);2*2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31);2-4,7,9H,5-6,8,10-11H2,1H3,(H3,20,22,23,25).

What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;bis([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate)?

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;bis([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate) has a molecular weight of 2310.05 g/mol, XLogP of 15.33, 48 rotatable bonds, 8 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;bis([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate) is sourced from PubChem (CID 158422723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).