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

C86H104BrF3N20O33P4 — CID 157124286

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCOC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OCC(C)C)cc1F.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OC(C)C)cc1F.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1
InChIInChI=1S/C24H25BrN5O8P.C22H29FN5O9P.C21H27FN5O8P.C19H23FN5O8P/c1-16-5-7-19(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;1-14(2)9-34-22(30)35-12-37-38(31,36-10-15-4-5-17(32-3)16(23)8-15)13-33-7-6-28-11-25-18-19(28)26-21(24)27-20(18)29;1-13(2)35-21(29)32-11-34-36(30,33-9-15-5-4-14(3)16(22)8-15)12-31-7-6-27-10-24-17-18(27)25-20(23)26-19(17)28;1-12-3-4-13(7-14(12)20)8-32-34(28,33-10-31-19(27)29-2)11-30-6-5-25-9-22-15-16(25)23-18(21)24-17(15)26/h2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31);4-5,8,11,14H,6-7,9-10,12-13H2,1-3H3,(H3,24,26,27,29);4-5,8,10,13H,6-7,9,11-12H2,1-3H3,(H3,23,25,26,28);3-4,7,9H,5-6,8,10-11H2,1-2H3,(H3,21,23,24,26)
InChIKeyAIIHVBICGQSTEP-UHFFFAOYSA-N
MW2206.68 g/mol
LogP12.72
Rot. Bonds49

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

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 157124286) has the molecular formula C86H104BrF3N20O33P4 and a molecular weight of 2206.68 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID157124286
Molecular FormulaC86H104BrF3N20O33P4
Molecular Weight2206.68 g/mol
Exact Mass2204.52
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCOC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OCC(C)C)cc1F.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OC(C)C)cc1F.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1
InChIInChI=1S/C24H25BrN5O8P.C22H29FN5O9P.C21H27FN5O8P.C19H23FN5O8P/c1-16-5-7-19(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;1-14(2)9-34-22(30)35-12-37-38(31,36-10-15-4-5-17(32-3)16(23)8-15)13-33-7-6-28-11-25-18-19(28)26-21(24)27-20(18)29;1-13(2)35-21(29)32-11-34-36(30,33-9-15-5-4-14(3)16(22)8-15)12-31-7-6-27-10-24-17-18(27)25-20(23)26-19(17)28;1-12-3-4-13(7-14(12)20)8-32-34(28,33-10-31-19(27)29-2)11-30-6-5-25-9-22-15-16(25)23-18(21)24-17(15)26/h2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31);4-5,8,11,14H,6-7,9-10,12-13H2,1-3H3,(H3,24,26,27,29);4-5,8,10,13H,6-7,9,11-12H2,1-3H3,(H3,23,25,26,28);3-4,7,9H,5-6,8,10-11H2,1-2H3,(H3,21,23,24,26)
InChIKeyAIIHVBICGQSTEP-UHFFFAOYSA-N
XLogP12.72
TPSA688.75 Ų
H-Bond Donors8
H-Bond Acceptors49
Rotatable Bonds49
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002206.68
LogP ≤ 512.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1049

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'}

Analyze [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate with MolForge

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Related Compounds

2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014053
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-fluorophenyl) carbonate
CID 137014143
2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3-fluoro-4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045831
2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 157051556
2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-cyclohexyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 157284732
2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-cyclohexyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;methane
CID 157885285
2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-cyclohexyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-bromophenyl)methoxy-[(2-oxo-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 158863506
2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methylphenyl)methoxy-[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 160796838
2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 161560333
2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-cyclopentyl-2-methylidene-1,3-dioxol-4-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 161678043
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-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;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 162217656
2-amino-9-[2-[[(5-cyclohexyl-2-methylidene-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[5-(3,3-difluorocyclopentyl)-2-methylidene-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[2-methylidene-5-(4-methylphenyl)-1,3-dioxol-4-yl]methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(2-methylidene-5-phenyl-1,3-dioxol-4-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 162221669

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate (CID 157124286) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate is COC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)c(F)c1.COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OCC(C)C)cc1F.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCOC(=O)OC(C)C)cc1F.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is AIIHVBICGQSTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN5O8P.C22H29FN5O9P.C21H27FN5O8P.C19H23FN5O8P/c1-16-5-7-19(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;1-14(2)9-34-22(30)35-12-37-38(31,36-10-15-4-5-17(32-3)16(23)8-15)13-33-7-6-28-11-25-18-19(28)26-21(24)27-20(18)29;1-13(2)35-21(29)32-11-34-36(30,33-9-15-5-4-14(3)16(22)8-15)12-31-7-6-27-10-24-17-18(27)25-20(23)26-19(17)28;1-12-3-4-13(7-14(12)20)8-32-34(28,33-10-31-19(27)29-2)11-30-6-5-25-9-22-15-16(25)23-18(21)24-17(15)26/h2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31);4-5,8,11,14H,6-7,9-10,12-13H2,1-3H3,(H3,24,26,27,29);4-5,8,10,13H,6-7,9,11-12H2,1-3H3,(H3,23,25,26,28);3-4,7,9H,5-6,8,10-11H2,1-2H3,(H3,21,23,24,26).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 2206.68 g/mol, XLogP of 12.72, 49 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 (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 157124286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).