methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate

C18H22N6O3 — CID 67263447

IUPACmethyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC)cc3)c2n1
InChIInChI=1S/C18H22N6O3/c1-3-4-9-20-17-22-14(19)13-15(23-17)24(18(26)21-13)10-11-5-7-12(8-6-11)16(25)27-2/h5-8H,3-4,9-10H2,1-2H3,(H,21,26)(H3,19,20,22,23)
InChIKeyXNWMEYTUCIWKFR-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.75
Rot. Bonds7

About methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate

methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate (PubChem CID 67263447) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
PubChem CID67263447
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Namemethyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC)cc3)c2n1
InChIInChI=1S/C18H22N6O3/c1-3-4-9-20-17-22-14(19)13-15(23-17)24(18(26)21-13)10-11-5-7-12(8-6-11)16(25)27-2/h5-8H,3-4,9-10H2,1-2H3,(H,21,26)(H3,19,20,22,23)
InChIKeyXNWMEYTUCIWKFR-UHFFFAOYSA-N
XLogP1.75
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 137414059
6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one
CID 126630337
6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one
CID 86705213
4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide
CID 122591537
6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 11646237
6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one
CID 160881281
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 163263432
4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide
CID 158900111
[(2R)-3-[2-amino-3-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 140641298
[(2R)-3-[(2R)-2-amino-3-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 175735898
6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 25070830
tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 90352970

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate (CID 67263447) is methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC)cc3)c2n1.
What is the InChIKey of methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate?
The InChIKey is XNWMEYTUCIWKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-3-4-9-20-17-22-14(19)13-15(23-17)24(18(26)21-13)10-11-5-7-12(8-6-11)16(25)27-2/h5-8H,3-4,9-10H2,1-2H3,(H,21,26)(H3,19,20,22,23).
What are the key properties of methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate?
methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate has a molecular weight of 370.41 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate is sourced from PubChem (CID 67263447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).