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

C21H28N6O3 — CID 137414059

IUPACtert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC(C)(C)C)cc3)c2n1
InChIInChI=1S/C21H28N6O3/c1-5-6-11-23-19-25-16(22)15-17(26-19)27(20(29)24-15)12-13-7-9-14(10-8-13)18(28)30-21(2,3)4/h7-10H,5-6,11-12H2,1-4H3,(H,24,29)(H3,22,23,25,26)
InChIKeyMHGJIXYQIHSLNT-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.92
Rot. Bonds7

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

tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate (PubChem CID 137414059) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
PubChem CID137414059
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Nametert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC(C)(C)C)cc3)c2n1
InChIInChI=1S/C21H28N6O3/c1-5-6-11-23-19-25-16(22)15-17(26-19)27(20(29)24-15)12-13-7-9-14(10-8-13)18(28)30-21(2,3)4/h7-10H,5-6,11-12H2,1-4H3,(H,24,29)(H3,22,23,25,26)
InChIKeyMHGJIXYQIHSLNT-UHFFFAOYSA-N
XLogP2.92
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 67263447
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
tert-butyl (4S)-5-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 90352970
6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one
CID 160881281
tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate
CID 162737125
[2-(acetyloxymethyl)-3-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylpropyl] acetate
CID 126576585
2-[(2R)-3-[[(2S)-1-[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]anilino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylethyl hexadecanoate
CID 90146221
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate (CID 137414059) is tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 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(C)(C)C)cc3)c2n1.
What is the InChIKey of tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate?
The InChIKey is MHGJIXYQIHSLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-5-6-11-23-19-25-16(22)15-17(26-19)27(20(29)24-15)12-13-7-9-14(10-8-13)18(28)30-21(2,3)4/h7-10H,5-6,11-12H2,1-4H3,(H,24,29)(H3,22,23,25,26).
What are the key properties of tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate?
tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate has a molecular weight of 412.49 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate is sourced from PubChem (CID 137414059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).