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

C124H138N25O37P5 — CID 158240779

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl phenyl carbonate;(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate;tris((4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate)
SMILESCOc1cc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)ccc1C.Cc1ccc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Cc1ccc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Cc1ccc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Nc1nc2c(ncn2CCOCP(=O)(OCOC(=O)Oc2ccccc2)OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C26H30N5O8P.3C25H28N5O7P.C23H24N5O8P/c1-18-8-9-20(14-21(18)35-2)39-22(32)10-12-37-40(34,38-15-19-6-4-3-5-7-19)17-36-13-11-31-16-28-23-24(31)29-26(27)30-25(23)33;3*1-18-7-9-20(10-8-18)37-21(31)11-13-35-38(33,36-15-19-5-3-2-4-6-19)17-34-14-12-30-16-27-22-23(30)28-25(26)29-24(22)32;24-22-26-20-19(21(29)27-22)25-14-28(20)11-12-32-16-37(31,34-13-17-7-3-1-4-8-17)35-15-33-23(30)36-18-9-5-2-6-10-18/h3-9,14,16H,10-13,15,17H2,1-2H3,(H3,27,29,30,33);3*2-10,16H,11-15,17H2,1H3,(H3,26,28,29,32);1-10,14H,11-13,15-16H2,(H3,24,26,27,29)
InChIKeyGFMXMWDLSGBTNL-UHFFFAOYSA-N
MW2725.48 g/mol
LogP16.91
Rot. Bonds65

About [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl phenyl carbonate;(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate;tris((4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate)

[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl phenyl carbonate;(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate;tris((4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate) (PubChem CID 158240779) has the molecular formula C124H138N25O37P5 and a molecular weight of 2725.48 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl phenyl carbonate;(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate;tris((4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate).

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl phenyl carbonate;(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate;tris((4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate)
PubChem CID158240779
Molecular FormulaC124H138N25O37P5
Molecular Weight2725.48 g/mol
Exact Mass2723.84
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl phenyl carbonate;(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate;tris((4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate)
SMILESCOc1cc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)ccc1C.Cc1ccc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Cc1ccc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Cc1ccc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Nc1nc2c(ncn2CCOCP(=O)(OCOC(=O)Oc2ccccc2)OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C26H30N5O8P.3C25H28N5O7P.C23H24N5O8P/c1-18-8-9-20(14-21(18)35-2)39-22(32)10-12-37-40(34,38-15-19-6-4-3-5-7-19)17-36-13-11-31-16-28-23-24(31)29-26(27)30-25(23)33;3*1-18-7-9-20(10-8-18)37-21(31)11-13-35-38(33,36-15-19-5-3-2-4-6-19)17-34-14-12-30-16-27-22-23(30)28-25(26)29-24(22)32;24-22-26-20-19(21(29)27-22)25-14-28(20)11-12-32-16-37(31,34-13-17-7-3-1-4-8-17)35-15-33-23(30)36-18-9-5-2-6-10-18/h3-9,14,16H,10-13,15,17H2,1-2H3,(H3,27,29,30,33);3*2-10,16H,11-15,17H2,1H3,(H3,26,28,29,32);1-10,14H,11-13,15-16H2,(H3,24,26,27,29)
InChIKeyGFMXMWDLSGBTNL-UHFFFAOYSA-N
XLogP16.91
TPSA821.71 Ų
H-Bond Donors10
H-Bond Acceptors57
Rotatable Bonds65
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002725.48
LogP ≤ 516.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-phenylmethoxyphosphoryl]oxymethyl phenyl carbonate;(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate;tris((4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate) with MolForge

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Related Compounds

CID 46886646
CID 46886646
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
CID 136953893
(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]oxypropanoate
CID 137300738
(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methylphenyl)methoxy]phosphoryl]oxypropanoate
CID 137300744
CID 167599758
CID 167599758
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
CID 163678606
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
CID 136953593
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxymethyl (3-methoxy-4-methylphenyl) carbonate
CID 136953603
(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate
CID 137300734
(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxypropanoate
CID 137300736
[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

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl phenyl carbonate;(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate;tris((4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate)?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl phenyl carbonate;(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate;tris((4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate) (CID 158240779) is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl phenyl carbonate;(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate;tris((4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate).
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl phenyl carbonate;(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate;tris((4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate)?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl phenyl carbonate;(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate;tris((4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate) is COc1cc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)ccc1C.Cc1ccc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Cc1ccc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Cc1ccc(OC(=O)CCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Nc1nc2c(ncn2CCOCP(=O)(OCOC(=O)Oc2ccccc2)OCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl phenyl carbonate;(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate;tris((4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate)?
The InChIKey is GFMXMWDLSGBTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N5O8P.3C25H28N5O7P.C23H24N5O8P/c1-18-8-9-20(14-21(18)35-2)39-22(32)10-12-37-40(34,38-15-19-6-4-3-5-7-19)17-36-13-11-31-16-28-23-24(31)29-26(27)30-25(23)33;3*1-18-7-9-20(10-8-18)37-21(31)11-13-35-38(33,36-15-19-5-3-2-4-6-19)17-34-14-12-30-16-27-22-23(30)28-25(26)29-24(22)32;24-22-26-20-19(21(29)27-22)25-14-28(20)11-12-32-16-37(31,34-13-17-7-3-1-4-8-17)35-15-33-23(30)36-18-9-5-2-6-10-18/h3-9,14,16H,10-13,15,17H2,1-2H3,(H3,27,29,30,33);3*2-10,16H,11-15,17H2,1H3,(H3,26,28,29,32);1-10,14H,11-13,15-16H2,(H3,24,26,27,29).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl phenyl carbonate;(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate;tris((4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate)?
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl phenyl carbonate;(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate;tris((4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate) has a molecular weight of 2725.48 g/mol, XLogP of 16.91, 65 rotatable bonds, 10 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl phenyl carbonate;(3-methoxy-4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate;tris((4-methylphenyl) 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxypropanoate) is sourced from PubChem (CID 158240779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).