N-(6-oxo-1,7-dihydropurin-2-yl)butanamide

C9H11N5O2 — CID 135411165

IUPACN-(6-oxo-1,7-dihydropurin-2-yl)butanamide
SMILESCCCC(=O)Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C9H11N5O2/c1-2-3-5(15)12-9-13-7-6(8(16)14-9)10-4-11-7/h4H,2-3H2,1H3,(H3,10,11,12,13,14,15,16)
InChIKeyNLQPNFQTSJQJAH-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.38
Rot. Bonds3

About N-(6-oxo-1,7-dihydropurin-2-yl)butanamide

N-(6-oxo-1,7-dihydropurin-2-yl)butanamide (PubChem CID 135411165) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is N-(6-oxo-1,7-dihydropurin-2-yl)butanamide.

Molecular Properties

Compound NameN-(6-oxo-1,7-dihydropurin-2-yl)butanamide
PubChem CID135411165
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC NameN-(6-oxo-1,7-dihydropurin-2-yl)butanamide
SMILESCCCC(=O)Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C9H11N5O2/c1-2-3-5(15)12-9-13-7-6(8(16)14-9)10-4-11-7/h4H,2-3H2,1H3,(H3,10,11,12,13,14,15,16)
InChIKeyNLQPNFQTSJQJAH-UHFFFAOYSA-N
XLogP0.38
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Theophylline
CID 2153
Guanine
CID 135398634
Xanthine
CID 1188
1-Methylxanthine
CID 80220
Hypoxanthine
CID 135398638
Dacarbazine
CID 135398738
5-Aminoimidazole-4-carboxamide
CID 9679
Enprofylline
CID 1676
3-Isobutyl-1-methylxanthine
CID 3758
3-Methylxanthine
CID 70639
7-Methylguanine
CID 135398679
6H-Purin-6-one, 2-amino-1,9-dihydro-, hydrochloride (1:1)
CID 135436483

Frequently Asked Questions

What is the IUPAC name of N-(6-oxo-1,7-dihydropurin-2-yl)butanamide?
The IUPAC name of N-(6-oxo-1,7-dihydropurin-2-yl)butanamide (CID 135411165) is N-(6-oxo-1,7-dihydropurin-2-yl)butanamide.
What is the SMILES notation for N-(6-oxo-1,7-dihydropurin-2-yl)butanamide?
The canonical SMILES for N-(6-oxo-1,7-dihydropurin-2-yl)butanamide is CCCC(=O)Nc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of N-(6-oxo-1,7-dihydropurin-2-yl)butanamide?
The InChIKey is NLQPNFQTSJQJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-2-3-5(15)12-9-13-7-6(8(16)14-9)10-4-11-7/h4H,2-3H2,1H3,(H3,10,11,12,13,14,15,16).
What are the key properties of N-(6-oxo-1,7-dihydropurin-2-yl)butanamide?
N-(6-oxo-1,7-dihydropurin-2-yl)butanamide has a molecular weight of 221.22 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-oxo-1,7-dihydropurin-2-yl)butanamide is sourced from PubChem (CID 135411165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).