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

C97H102Br4N20O33P4 — CID 157425484

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;tris([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate)
SMILESCOc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)ccc1C.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1
InChIInChI=1S/C25H27BrN5O9P.3C24H25BrN5O8P/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;3*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/h3-7,10-11,13H,8-9,12,14-15H2,1-2H3,(H3,27,29,30,32);3*2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31)
InChIKeyBPXHKONDRJXGAB-UHFFFAOYSA-N
MW2519.50 g/mol
LogP17.39
Rot. Bonds49

About [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;tris([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-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;tris([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate) (PubChem CID 157425484) has the molecular formula C97H102Br4N20O33P4 and a molecular weight of 2519.50 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;tris([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)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 (3-methoxy-4-methylphenyl) carbonate;tris([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate)
PubChem CID157425484
Molecular FormulaC97H102Br4N20O33P4
Molecular Weight2519.50 g/mol
Exact Mass2514.26
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;tris([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate)
SMILESCOc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)ccc1C.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1
InChIInChI=1S/C25H27BrN5O9P.3C24H25BrN5O8P/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;3*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/h3-7,10-11,13H,8-9,12,14-15H2,1-2H3,(H3,27,29,30,32);3*2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31)
InChIKeyBPXHKONDRJXGAB-UHFFFAOYSA-N
XLogP17.39
TPSA688.75 Ų
H-Bond Donors8
H-Bond Acceptors49
Rotatable Bonds49
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002519.50
LogP ≤ 517.39
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 (3-methoxy-4-methylphenyl) carbonate;tris([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate) with MolForge

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Related Compounds

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-[[(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-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
CID 136953624
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate
CID 136953625
2-amino-9-[2-[[(3-bromophenyl)methoxy-[[5-(4-methoxyphenyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 137014051
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromo-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate
CID 137248167
(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxypropanoate
CID 137300742
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;tris([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate
CID 157109224
[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
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;tris([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate)
CID 157199456

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;tris([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)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 (3-methoxy-4-methylphenyl) carbonate;tris([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate) (CID 157425484) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;tris([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)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 (3-methoxy-4-methylphenyl) carbonate;tris([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)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 (3-methoxy-4-methylphenyl) carbonate;tris([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate) is COc1cc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)ccc1C.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Br)c2)cc1.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 (3-methoxy-4-methylphenyl) carbonate;tris([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate)?
The InChIKey is BPXHKONDRJXGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN5O9P.3C24H25BrN5O8P/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;3*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/h3-7,10-11,13H,8-9,12,14-15H2,1-2H3,(H3,27,29,30,32);3*2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;tris([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-bromophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate;tris([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate) has a molecular weight of 2519.50 g/mol, XLogP of 17.39, 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 (3-methoxy-4-methylphenyl) carbonate;tris([2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate) is sourced from PubChem (CID 157425484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).