1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione

C9H13N5O2 — CID 57349183

IUPAC1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(CCCN)c(=O)c2[nH]cnc21
InChIInChI=1S/C9H13N5O2/c1-13-7-6(11-5-12-7)8(15)14(9(13)16)4-2-3-10/h5H,2-4,10H2,1H3,(H,11,12)
InChIKeyFRZYETXAQCSLHZ-UHFFFAOYSA-N
MW223.24 g/mol
LogP-1.23
Rot. Bonds3

About 1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione

1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione (PubChem CID 57349183) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione
PubChem CID57349183
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)n(CCCN)c(=O)c2[nH]cnc21
InChIInChI=1S/C9H13N5O2/c1-13-7-6(11-5-12-7)8(15)14(9(13)16)4-2-3-10/h5H,2-4,10H2,1H3,(H,11,12)
InChIKeyFRZYETXAQCSLHZ-UHFFFAOYSA-N
XLogP-1.23
TPSA98.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-hex-5-enyl-3-methyl-7H-purine-2,6-dione
CID 54231179
bis(1,3-dimethyl-7H-purine-2,6-dione);ethane-1,2-diamine;tetrahydrate
CID 157010711
3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione
CID 15486843
3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione
CID 67585182
1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 942638
hydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium
CID 67654072
1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione
CID 15297348
1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
CID 141369369
3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione
CID 141113475
1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 141307151
1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
1-ethyl-6-imino-3-methyl-7H-purin-2-one
CID 137197584

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione (CID 57349183) is 1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione is Cn1c(=O)n(CCCN)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is FRZYETXAQCSLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-13-7-6(11-5-12-7)8(15)14(9(13)16)4-2-3-10/h5H,2-4,10H2,1H3,(H,11,12).
What are the key properties of 1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione?
1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 223.24 g/mol, XLogP of -1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 57349183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).