4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid

C11H9N7O2 — CID 102973944

IUPAC4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid
SMILESNc1ncnc2c1ncn2Cc1ncncc1C(=O)O
InChIInChI=1S/C11H9N7O2/c12-9-8-10(16-4-15-9)18(5-17-8)2-7-6(11(19)20)1-13-3-14-7/h1,3-5H,2H2,(H,19,20)(H2,12,15,16)
InChIKeyNKZMUKRHLBLDEG-UHFFFAOYSA-N
MW271.24 g/mol
LogP-0.05
Rot. Bonds3

About 4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid

4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102973944) has the molecular formula C11H9N7O2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid
PubChem CID102973944
Molecular FormulaC11H9N7O2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid
SMILESNc1ncnc2c1ncn2Cc1ncncc1C(=O)O
InChIInChI=1S/C11H9N7O2/c12-9-8-10(16-4-15-9)18(5-17-8)2-7-6(11(19)20)1-13-3-14-7/h1,3-5H,2H2,(H,19,20)(H2,12,15,16)
InChIKeyNKZMUKRHLBLDEG-UHFFFAOYSA-N
XLogP-0.05
TPSA132.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(6-aminopurin-9-yl)methyl]thiophene-2-carboxylic acid
CID 63377975
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid
CID 80730598
4-[(5-chloro-2-oxopyrimidin-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974030
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
(6-aminopurin-9-yl)methyl-trifluoroboranuide
CID 63703097
9-(10-bromodecyl)purin-6-amine
CID 10831944
5-[(6-aminopurin-9-yl)methyl]thiophene-2-carbohydrazide
CID 63580583
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one
CID 71531295
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631

Frequently Asked Questions

What is the IUPAC name of 4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid (CID 102973944) is 4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid is Nc1ncnc2c1ncn2Cc1ncncc1C(=O)O.
What is the InChIKey of 4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is NKZMUKRHLBLDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7O2/c12-9-8-10(16-4-15-9)18(5-17-8)2-7-6(11(19)20)1-13-3-14-7/h1,3-5H,2H2,(H,19,20)(H2,12,15,16).
What are the key properties of 4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid?
4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 271.24 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).