2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate

C114H134N25O35P5 — CID 158258847

IUPAC2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.COC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.COc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)ccc1C.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(C)cc2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H30N5O7P.2C25H28N5O6P.C20H26N5O8P.C18H22N5O8P/c1-17-4-7-19(8-5-17)13-37-39(34,38-14-21(32)20-9-6-18(2)22(12-20)35-3)16-36-11-10-31-15-28-23-24(31)29-26(27)30-25(23)33;2*1-17-3-7-19(8-4-17)13-35-37(33,36-14-21(31)20-9-5-18(2)6-10-20)16-34-12-11-30-15-27-22-23(30)28-25(26)29-24(22)32;1-14(2)33-20(27)30-12-32-34(28,31-10-15-6-4-3-5-7-15)13-29-9-8-25-11-22-16-17(25)23-19(21)24-18(16)26;1-27-18(25)29-11-31-32(26,30-9-13-5-3-2-4-6-13)12-28-8-7-23-10-20-14-15(23)21-17(19)22-16(14)24/h4-9,12,15H,10-11,13-14,16H2,1-3H3,(H3,27,29,30,33);2*3-10,15H,11-14,16H2,1-2H3,(H3,26,28,29,32);3-7,11,14H,8-10,12-13H2,1-2H3,(H3,21,23,24,26);2-6,10H,7-9,11-12H2,1H3,(H3,19,21,22,24)
InChIKeyGHPVIRHISAVCAA-UHFFFAOYSA-N
MW2569.34 g/mol
LogP15.28
Rot. Bonds60

About 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate

2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 158258847) has the molecular formula C114H134N25O35P5 and a molecular weight of 2569.34 g/mol. Its IUPAC name is 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID158258847
Molecular FormulaC114H134N25O35P5
Molecular Weight2569.34 g/mol
Exact Mass2567.82
IUPAC Name2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.COC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.COc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)ccc1C.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(C)cc2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H30N5O7P.2C25H28N5O6P.C20H26N5O8P.C18H22N5O8P/c1-17-4-7-19(8-5-17)13-37-39(34,38-14-21(32)20-9-6-18(2)22(12-20)35-3)16-36-11-10-31-15-28-23-24(31)29-26(27)30-25(23)33;2*1-17-3-7-19(8-4-17)13-35-37(33,36-14-21(31)20-9-5-18(2)6-10-20)16-34-12-11-30-15-27-22-23(30)28-25(26)29-24(22)32;1-14(2)33-20(27)30-12-32-34(28,31-10-15-6-4-3-5-7-15)13-29-9-8-25-11-22-16-17(25)23-19(21)24-18(16)26;1-27-18(25)29-11-31-32(26,30-9-13-5-3-2-4-6-13)12-28-8-7-23-10-20-14-15(23)21-17(19)22-16(14)24/h4-9,12,15H,10-11,13-14,16H2,1-3H3,(H3,27,29,30,33);2*3-10,15H,11-14,16H2,1-2H3,(H3,26,28,29,32);3-7,11,14H,8-10,12-13H2,1-2H3,(H3,21,23,24,26);2-6,10H,7-9,11-12H2,1H3,(H3,19,21,22,24)
InChIKeyGHPVIRHISAVCAA-UHFFFAOYSA-N
XLogP15.28
TPSA803.25 Ų
H-Bond Donors10
H-Bond Acceptors55
Rotatable Bonds60
Heavy Atoms179
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002569.34
LogP ≤ 515.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1055

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': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate (CID 158258847) is 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.COC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.COc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)ccc1C.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(C)cc2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is GHPVIRHISAVCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N5O7P.2C25H28N5O6P.C20H26N5O8P.C18H22N5O8P/c1-17-4-7-19(8-5-17)13-37-39(34,38-14-21(32)20-9-6-18(2)22(12-20)35-3)16-36-11-10-31-15-28-23-24(31)29-26(27)30-25(23)33;2*1-17-3-7-19(8-4-17)13-35-37(33,36-14-21(31)20-9-5-18(2)6-10-20)16-34-12-11-30-15-27-22-23(30)28-25(26)29-24(22)32;1-14(2)33-20(27)30-12-32-34(28,31-10-15-6-4-3-5-7-15)13-29-9-8-25-11-22-16-17(25)23-19(21)24-18(16)26;1-27-18(25)29-11-31-32(26,30-9-13-5-3-2-4-6-13)12-28-8-7-23-10-20-14-15(23)21-17(19)22-16(14)24/h4-9,12,15H,10-11,13-14,16H2,1-3H3,(H3,27,29,30,33);2*3-10,15H,11-14,16H2,1-2H3,(H3,26,28,29,32);3-7,11,14H,8-10,12-13H2,1-2H3,(H3,21,23,24,26);2-6,10H,7-9,11-12H2,1H3,(H3,19,21,22,24).
What are the key properties of 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate?
2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 2569.34 g/mol, XLogP of 15.28, 60 rotatable bonds, 10 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 158258847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).