methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate

C42H54N10O10 — CID 159745732

IUPACmethyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate
SMILESCCCCOc1nc(N)c2ncn(Cc3cccc(C(OC)(OC)C(=O)OC)c3)c2n1.CCCCOc1nc(N)c2ncn(Cc3cccc(C(OC)(OC)C(=O)OC)c3)c2n1
InChIInChI=1S/2C21H27N5O5/c2*1-5-6-10-31-20-24-17(22)16-18(25-20)26(13-23-16)12-14-8-7-9-15(11-14)21(29-3,30-4)19(27)28-2/h2*7-9,11,13H,5-6,10,12H2,1-4H3,(H2,22,24,25)
InChIKeyNDADHXHVQSTFFC-UHFFFAOYSA-N
MW858.95 g/mol
LogP4.51
Rot. Bonds20

About methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate

methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate (PubChem CID 159745732) has the molecular formula C42H54N10O10 and a molecular weight of 858.95 g/mol. Its IUPAC name is methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate
PubChem CID159745732
Molecular FormulaC42H54N10O10
Molecular Weight858.95 g/mol
Exact Mass858.40
IUPAC Namemethyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate
SMILESCCCCOc1nc(N)c2ncn(Cc3cccc(C(OC)(OC)C(=O)OC)c3)c2n1.CCCCOc1nc(N)c2ncn(Cc3cccc(C(OC)(OC)C(=O)OC)c3)c2n1
InChIInChI=1S/2C21H27N5O5/c2*1-5-6-10-31-20-24-17(22)16-18(25-20)26(13-23-16)12-14-8-7-9-15(11-14)21(29-3,30-4)19(27)28-2/h2*7-9,11,13H,5-6,10,12H2,1-4H3,(H2,22,24,25)
InChIKeyNDADHXHVQSTFFC-UHFFFAOYSA-N
XLogP4.51
TPSA247.22 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.95
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate
CID 46196696
[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]methyl-methylphosphinic acid
CID 68840552
2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 58445265
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
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
CID 159412447
CID 159412447
3-(6-amino-9-benzylpurin-2-yl)oxypropan-1-ol
CID 18332714
[3-[(6-amino-2-butoxypurin-9-yl)methyl]-4-methoxyphenyl]methanol
CID 23158716
methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate
CID 160871672
methyl 2-[3-[[6-amino-2-(pyridin-2-ylmethoxy)purin-9-yl]methyl]phenyl]acetate
CID 23158679
9-[[4-(diethylphosphanylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine
CID 141447965

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate?
The IUPAC name of methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate (CID 159745732) is methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate.
What is the SMILES notation for methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate?
The canonical SMILES for methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate is CCCCOc1nc(N)c2ncn(Cc3cccc(C(OC)(OC)C(=O)OC)c3)c2n1.CCCCOc1nc(N)c2ncn(Cc3cccc(C(OC)(OC)C(=O)OC)c3)c2n1.
What is the InChIKey of methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate?
The InChIKey is NDADHXHVQSTFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H27N5O5/c2*1-5-6-10-31-20-24-17(22)16-18(25-20)26(13-23-16)12-14-8-7-9-15(11-14)21(29-3,30-4)19(27)28-2/h2*7-9,11,13H,5-6,10,12H2,1-4H3,(H2,22,24,25).
What are the key properties of methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate?
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate has a molecular weight of 858.95 g/mol, XLogP of 4.51, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]-2,2-dimethoxyacetate is sourced from PubChem (CID 159745732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).