3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate

C34H39IN10O8 — CID 162189077

IUPAC3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate
SMILESCI.COCCOc1nc(N)c2ncn(Cc3cccc(C(=O)O)c3)c2n1.COCCOc1nc(N)c2ncn(Cc3cccc(C(=O)OC)c3)c2n1
InChIInChI=1S/C17H19N5O4.C16H17N5O4.CH3I/c1-24-6-7-26-17-20-14(18)13-15(21-17)22(10-19-13)9-11-4-3-5-12(8-11)16(23)25-2;1-24-5-6-25-16-19-13(17)12-14(20-16)21(9-18-12)8-10-3-2-4-11(7-10)15(22)23;1-2/h3-5,8,10H,6-7,9H2,1-2H3,(H2,18,20,21);2-4,7,9H,5-6,8H2,1H3,(H,22,23)(H2,17,19,20);1H3
InChIKeyZQBBRLWJZCSBHS-UHFFFAOYSA-N
MW842.65 g/mol
LogP3.50
Rot. Bonds14

About 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate

3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate (PubChem CID 162189077) has the molecular formula C34H39IN10O8 and a molecular weight of 842.65 g/mol. Its IUPAC name is 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate.

Molecular Properties

Compound Name3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate
PubChem CID162189077
Molecular FormulaC34H39IN10O8
Molecular Weight842.65 g/mol
Exact Mass842.20
IUPAC Name3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate
SMILESCI.COCCOc1nc(N)c2ncn(Cc3cccc(C(=O)O)c3)c2n1.COCCOc1nc(N)c2ncn(Cc3cccc(C(=O)OC)c3)c2n1
InChIInChI=1S/C17H19N5O4.C16H17N5O4.CH3I/c1-24-6-7-26-17-20-14(18)13-15(21-17)22(10-19-13)9-11-4-3-5-12(8-11)16(23)25-2;1-24-5-6-25-16-19-13(17)12-14(20-16)21(9-18-12)8-10-3-2-4-11(7-10)15(22)23;1-2/h3-5,8,10H,6-7,9H2,1-2H3,(H2,18,20,21);2-4,7,9H,5-6,8H2,1H3,(H,22,23)(H2,17,19,20);1H3
InChIKeyZQBBRLWJZCSBHS-UHFFFAOYSA-N
XLogP3.50
TPSA239.76 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.65
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158758
methyl 2-[3-[[6-amino-2-(4,4,4-trifluorobutoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158739
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate
CID 46196696
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate
CID 159745732
methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158679
[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 68840552
3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol
CID 18332714
3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid
CID 171621037
9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine
CID 141447965
methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate
CID 86187446
2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 58445265
methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate
CID 23079486

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate?
The IUPAC name of 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate (CID 162189077) is 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate.
What is the SMILES notation for 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate?
The canonical SMILES for 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate is CI.COCCOc1nc(N)c2ncn(Cc3cccc(C(=O)O)c3)c2n1.COCCOc1nc(N)c2ncn(Cc3cccc(C(=O)OC)c3)c2n1.
What is the InChIKey of 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate?
The InChIKey is ZQBBRLWJZCSBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4.C16H17N5O4.CH3I/c1-24-6-7-26-17-20-14(18)13-15(21-17)22(10-19-13)9-11-4-3-5-12(8-11)16(23)25-2;1-24-5-6-25-16-19-13(17)12-14(20-16)21(9-18-12)8-10-3-2-4-11(7-10)15(22)23;1-2/h3-5,8,10H,6-7,9H2,1-2H3,(H2,18,20,21);2-4,7,9H,5-6,8H2,1H3,(H,22,23)(H2,17,19,20);1H3.
What are the key properties of 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate?
3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate has a molecular weight of 842.65 g/mol, XLogP of 3.50, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoic acid;iodomethane;methyl 3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzoate is sourced from PubChem (CID 162189077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).