dimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate

C18H27N5O6 — CID 142302789

IUPACdimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate
SMILESCOC(=O)CC(OCC(CC(C)n1cnc2c(N)nc(C)nc21)OC)C(=O)OC
InChIInChI=1S/C18H27N5O6/c1-10(23-9-20-15-16(19)21-11(2)22-17(15)23)6-12(26-3)8-29-13(18(25)28-5)7-14(24)27-4/h9-10,12-13H,6-8H2,1-5H3,(H2,19,21,22)
InChIKeyIPQHMQVUKSHGPZ-UHFFFAOYSA-N
MW409.44 g/mol
LogP0.80
Rot. Bonds10

About dimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate

dimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate (PubChem CID 142302789) has the molecular formula C18H27N5O6 and a molecular weight of 409.44 g/mol. Its IUPAC name is dimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate
PubChem CID142302789
Molecular FormulaC18H27N5O6
Molecular Weight409.44 g/mol
Exact Mass409.20
IUPAC Namedimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate
SMILESCOC(=O)CC(OCC(CC(C)n1cnc2c(N)nc(C)nc21)OC)C(=O)OC
InChIInChI=1S/C18H27N5O6/c1-10(23-9-20-15-16(19)21-11(2)22-17(15)23)6-12(26-3)8-29-13(18(25)28-5)7-14(24)27-4/h9-10,12-13H,6-8H2,1-5H3,(H2,19,21,22)
InChIKeyIPQHMQVUKSHGPZ-UHFFFAOYSA-N
XLogP0.80
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

methyl 2-[[[4-(2-amino-6-oxo-1H-purin-9-yl)-2-methoxypentoxy]-phenoxyphosphanyl]amino]acetate
CID 143173721
dimethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]butanedioate
CID 134336141
(2R,4R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-propan-2-yloxolane-3,4-diol
CID 160993196
cyclopropyl 3-[[[4-[2-amino-6-[amino(methyl)amino]purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]butanoate
CID 143327826
methyl 2-[[[4-[2-amino-6-(2-methylsulfanylhydrazinyl)purin-9-yl]-2-methoxypentoxy]-(4-chlorophenoxy)phosphanyl]amino]-2-methylpropanoate
CID 143327511
2-[2-(2-methylpurin-9-yl)propyl]-9-propan-2-ylpurin-6-amine
CID 163520258
4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol
CID 143411589
2-[(2S,4R)-4-(6-amino-2-chloropurin-9-yl)-4-hydroxy-2-methoxybutoxy]-2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 135197379
2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(4-cyanophenyl)methyl]propanedioic acid
CID 142388937
2-[(2R,3R,4S)-4-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxy-2-methoxybutoxy]propanedioic acid
CID 166843793
(2S)-2-[(2,6-diaminopurin-9-yl)methoxy]-2-methoxyethanol
CID 143717485
[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate
CID 170271574

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate?
The IUPAC name of dimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate (CID 142302789) is dimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate.
What is the SMILES notation for dimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate?
The canonical SMILES for dimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate is COC(=O)CC(OCC(CC(C)n1cnc2c(N)nc(C)nc21)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate?
The InChIKey is IPQHMQVUKSHGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O6/c1-10(23-9-20-15-16(19)21-11(2)22-17(15)23)6-12(26-3)8-29-13(18(25)28-5)7-14(24)27-4/h9-10,12-13H,6-8H2,1-5H3,(H2,19,21,22).
What are the key properties of dimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate?
dimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate has a molecular weight of 409.44 g/mol, XLogP of 0.80, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(6-amino-2-methylpurin-9-yl)-2-methoxypentoxy]butanedioate is sourced from PubChem (CID 142302789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).