methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate

C18H18Cl3N5O3 — CID 165147119

IUPACmethyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate
SMILESCOC(=O)CCCCn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c2nc(N)nc(Cl)c21
InChIInChI=1S/C18H18Cl3N5O3/c1-29-13(27)4-2-3-7-25-14-15(21)23-17(22)24-16(14)26(18(25)28)9-10-5-6-11(19)12(20)8-10/h5-6,8H,2-4,7,9H2,1H3,(H2,22,23,24)
InChIKeyBUSGTSLCQDTCAS-UHFFFAOYSA-N
MW458.73 g/mol
LogP3.53
Rot. Bonds7

About methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate

methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate (PubChem CID 165147119) has the molecular formula C18H18Cl3N5O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate
PubChem CID165147119
Molecular FormulaC18H18Cl3N5O3
Molecular Weight458.73 g/mol
Exact Mass457.05
IUPAC Namemethyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate
SMILESCOC(=O)CCCCn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c2nc(N)nc(Cl)c21
InChIInChI=1S/C18H18Cl3N5O3/c1-29-13(27)4-2-3-7-25-14-15(21)23-17(22)24-16(14)26(18(25)28)9-10-5-6-11(19)12(20)8-10/h5-6,8H,2-4,7,9H2,1H3,(H2,22,23,24)
InChIKeyBUSGTSLCQDTCAS-UHFFFAOYSA-N
XLogP3.53
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.73
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-7-(6-bromohexyl)-6-chloro-9-[(3,4-dichlorophenyl)methyl]purin-8-one
CID 165147114
2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purin-8-one
CID 162767090
2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione
CID 162767093
6-[2-amino-9-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-8-oxopurin-7-yl]hexyl-tris(4-methoxyphenyl)phosphanium
CID 172684508
methyl 4-amino-5-(3,4-dichlorophenyl)pentanoate
CID 55152924
6-amino-9-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-7-sulfanylpurin-8-one
CID 130448363
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-[(3-methoxyphenyl)methyl]purin-8-one
CID 87864242
methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate
CID 103545352
5-amino-1-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)-2-methylimidazole-4-carboxamide
CID 171984270
3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid
CID 129249996
methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate
CID 174575755
methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate
CID 129249436

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate?
The IUPAC name of methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate (CID 165147119) is methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate.
What is the SMILES notation for methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate?
The canonical SMILES for methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate is COC(=O)CCCCn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c2nc(N)nc(Cl)c21.
What is the InChIKey of methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate?
The InChIKey is BUSGTSLCQDTCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N5O3/c1-29-13(27)4-2-3-7-25-14-15(21)23-17(22)24-16(14)26(18(25)28)9-10-5-6-11(19)12(20)8-10/h5-6,8H,2-4,7,9H2,1H3,(H2,22,23,24).
What are the key properties of methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate?
methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate has a molecular weight of 458.73 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-8-oxopurin-7-yl]pentanoate is sourced from PubChem (CID 165147119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).