1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione

C19H25N9O4 — CID 15604420

IUPAC1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(CCCN)c1=O)c(=O)n2C
InChIInChI=1S/C19H25N9O4/c1-23-10-21-14-12(23)16(29)27(18(31)25(14)3)8-5-9-28-17(30)13-15(22-11-24(13)2)26(19(28)32)7-4-6-20/h10-11H,4-9,20H2,1-3H3
InChIKeyMPPHTWXVTQTXAR-UHFFFAOYSA-N
MW443.47 g/mol
LogP-1.92
Rot. Bonds7

About 1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione

1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 15604420) has the molecular formula C19H25N9O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
PubChem CID15604420
Molecular FormulaC19H25N9O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Name1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(CCCN)c1=O)c(=O)n2C
InChIInChI=1S/C19H25N9O4/c1-23-10-21-14-12(23)16(29)27(18(31)25(14)3)8-5-9-28-17(30)13-15(22-11-24(13)2)26(19(28)32)7-4-6-20/h10-11H,4-9,20H2,1-3H3
InChIKeyMPPHTWXVTQTXAR-UHFFFAOYSA-N
XLogP-1.92
TPSA149.66 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione
CID 82466206
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione
CID 14416834
3,7-dimethyl-1-[3-(oxiran-2-yl)propyl]purine-2,6-dione
CID 54391228
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione (CID 15604420) is 1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCCn1c(=O)c3c(ncn3C)n(CCCN)c1=O)c(=O)n2C.
What is the InChIKey of 1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is MPPHTWXVTQTXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N9O4/c1-23-10-21-14-12(23)16(29)27(18(31)25(14)3)8-5-9-28-17(30)13-15(22-11-24(13)2)26(19(28)32)7-4-6-20/h10-11H,4-9,20H2,1-3H3.
What are the key properties of 1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione?
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 443.47 g/mol, XLogP of -1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 15604420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).