7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide

C20H32N6O4 — CID 162188432

IUPAC7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC(=O)CCC(=O)NC(C)(C)C)c2n1
InChIInChI=1S/C20H32N6O4/c1-5-6-12-30-18-23-16(21)15-17(24-18)26(19(29)22-15)11-7-8-13(27)9-10-14(28)25-20(2,3)4/h5-12H2,1-4H3,(H,22,29)(H,25,28)(H2,21,23,24)
InChIKeyZPYWSTSHQMHDIH-UHFFFAOYSA-N
MW420.51 g/mol
LogP1.92
Rot. Bonds11

About 7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide

7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide (PubChem CID 162188432) has the molecular formula C20H32N6O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide.

Molecular Properties

Compound Name7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide
PubChem CID162188432
Molecular FormulaC20H32N6O4
Molecular Weight420.51 g/mol
Exact Mass420.25
IUPAC Name7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC(=O)CCC(=O)NC(C)(C)C)c2n1
InChIInChI=1S/C20H32N6O4/c1-5-6-12-30-18-23-16(21)15-17(24-18)26(19(29)22-15)11-7-8-13(27)9-10-14(28)25-20(2,3)4/h5-12H2,1-4H3,(H,22,29)(H,25,28)(H2,21,23,24)
InChIKeyZPYWSTSHQMHDIH-UHFFFAOYSA-N
XLogP1.92
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.92
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

6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione
CID 25072080
6-amino-2-butoxy-9-[3-(1-butylpiperidin-4-yl)propyl]-7H-purin-8-one
CID 67233137
2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid
CID 58942868
2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid
CID 69073071
6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one
CID 68575201
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
CID 11612236
6-amino-2-butoxy-9-[4-[1-(2-hydroxyethyl)piperidin-3-yl]butyl]-7H-purin-8-one
CID 53355055
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid
CID 66781805
tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate
CID 24962064
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916

Frequently Asked Questions

What is the IUPAC name of 7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide?
The IUPAC name of 7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide (CID 162188432) is 7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide.
What is the SMILES notation for 7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide?
The canonical SMILES for 7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide is CCCCOc1nc(N)c2[nH]c(=O)n(CCCC(=O)CCC(=O)NC(C)(C)C)c2n1.
What is the InChIKey of 7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide?
The InChIKey is ZPYWSTSHQMHDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O4/c1-5-6-12-30-18-23-16(21)15-17(24-18)26(19(29)22-15)11-7-8-13(27)9-10-14(28)25-20(2,3)4/h5-12H2,1-4H3,(H,22,29)(H,25,28)(H2,21,23,24).
What are the key properties of 7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide?
7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide has a molecular weight of 420.51 g/mol, XLogP of 1.92, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide is sourced from PubChem (CID 162188432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).