2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one

C92H98Br4N20O25P4 — CID 158741377

IUPAC2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)ccc1C.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1.Nc1nc2c(ncn2CCOCP(=O)(OCC(=O)C2CC2)OCc2cccc(Br)c2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP(=O)(OCC(=O)c2ccccc2)OCc2cccc(Br)c2)c(=O)[nH]1
InChIInChI=1S/C25H27BrN5O7P.C24H25BrN5O6P.C23H23BrN5O6P.C20H23BrN5O6P/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;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;24-18-8-4-5-16(11-18)12-34-36(32,35-13-19(30)17-6-2-1-3-7-17)15-33-10-9-29-14-26-20-21(29)27-23(25)28-22(20)31;21-15-3-1-2-13(8-15)9-31-33(29,32-10-16(27)14-4-5-14)12-30-7-6-26-11-23-17-18(26)24-20(22)25-19(17)28/h3-7,10-11,14H,8-9,12-13,15H2,1-2H3,(H3,27,29,30,33);2-8,11,14H,9-10,12-13,15H2,1H3,(H3,26,28,29,32);1-8,11,14H,9-10,12-13,15H2,(H3,25,27,28,31);1-3,8,11,14H,4-7,9-10,12H2,(H3,22,24,25,28)
InChIKeyIMIMPBJTCRJDSK-UHFFFAOYSA-N
MW2327.42 g/mol
LogP14.71
Rot. Bonds49

About 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 158741377) has the molecular formula C92H98Br4N20O25P4 and a molecular weight of 2327.42 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID158741377
Molecular FormulaC92H98Br4N20O25P4
Molecular Weight2327.42 g/mol
Exact Mass2322.27
IUPAC Name2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILESCOc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)ccc1C.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1.Nc1nc2c(ncn2CCOCP(=O)(OCC(=O)C2CC2)OCc2cccc(Br)c2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP(=O)(OCC(=O)c2ccccc2)OCc2cccc(Br)c2)c(=O)[nH]1
InChIInChI=1S/C25H27BrN5O7P.C24H25BrN5O6P.C23H23BrN5O6P.C20H23BrN5O6P/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;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;24-18-8-4-5-16(11-18)12-34-36(32,35-13-19(30)17-6-2-1-3-7-17)15-33-10-9-29-14-26-20-21(29)27-23(25)28-22(20)31;21-15-3-1-2-13(8-15)9-31-33(29,32-10-16(27)14-4-5-14)12-30-7-6-26-11-23-17-18(26)24-20(22)25-19(17)28/h3-7,10-11,14H,8-9,12-13,15H2,1-2H3,(H3,27,29,30,33);2-8,11,14H,9-10,12-13,15H2,1H3,(H3,26,28,29,32);1-8,11,14H,9-10,12-13,15H2,(H3,25,27,28,31);1-3,8,11,14H,4-7,9-10,12H2,(H3,22,24,25,28)
InChIKeyIMIMPBJTCRJDSK-UHFFFAOYSA-N
XLogP14.71
TPSA614.91 Ų
H-Bond Donors8
H-Bond Acceptors41
Rotatable Bonds49
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002327.42
LogP ≤ 514.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1041

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-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953560
2-amino-9-[2-[[[2-(4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953547
2-amino-9-[2-[[(3-chlorophenyl)methoxy-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-chlorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 158273635
2-amino-9-[2-[2-[(3-bromophenyl)methoxy-[2-(4-methoxyphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 137014188
2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methylphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014056
2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953855
2-amino-9-[2-[2-[phenacyloxy(phenylmethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953845
2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045812
2-amino-9-[2-[2-[(2-cyclohexyl-2-oxoethoxy)-[(3-fluorophenyl)methoxy]phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953859
2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-chlorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methylphenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-fluorophenyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(3-bromophenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 163632323
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxyethyl] 4-methylbenzenecarbothioate
CID 136953726
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxyethyl] but-3-enethioate
CID 136953744

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 158741377) is 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)ccc1C.Cc1ccc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1.Nc1nc2c(ncn2CCOCP(=O)(OCC(=O)C2CC2)OCc2cccc(Br)c2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP(=O)(OCC(=O)c2ccccc2)OCc2cccc(Br)c2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is IMIMPBJTCRJDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN5O7P.C24H25BrN5O6P.C23H23BrN5O6P.C20H23BrN5O6P/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;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;24-18-8-4-5-16(11-18)12-34-36(32,35-13-19(30)17-6-2-1-3-7-17)15-33-10-9-29-14-26-20-21(29)27-23(25)28-22(20)31;21-15-3-1-2-13(8-15)9-31-33(29,32-10-16(27)14-4-5-14)12-30-7-6-26-11-23-17-18(26)24-20(22)25-19(17)28/h3-7,10-11,14H,8-9,12-13,15H2,1-2H3,(H3,27,29,30,33);2-8,11,14H,9-10,12-13,15H2,1H3,(H3,26,28,29,32);1-8,11,14H,9-10,12-13,15H2,(H3,25,27,28,31);1-3,8,11,14H,4-7,9-10,12H2,(H3,22,24,25,28).
What are the key properties of 2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 2327.42 g/mol, XLogP of 14.71, 49 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-bromophenyl)methoxy-(2-cyclopropyl-2-oxoethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-phenacyloxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 158741377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).