(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium

C14H21N6O3+ — CID 78248741

IUPAC(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium
SMILESCn1c(=O)c2c(n(C)c1=O)=N/C(=[NH+]/CCCN1CCOCC1)N=2
InChIInChI=1S/C14H20N6O3/c1-18-11-10(12(21)19(2)14(18)22)16-13(17-11)15-4-3-5-20-6-8-23-9-7-20/h3-9H2,1-2H3/p+1/b15-13+
InChIKeyLSKBMIKAGQOARI-FYWRMAATSA-O
MW321.36 g/mol
LogP-4.50
Rot. Bonds4

About (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium

(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium (PubChem CID 78248741) has the molecular formula C14H21N6O3+ and a molecular weight of 321.36 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium
PubChem CID78248741
Molecular FormulaC14H21N6O3+
Molecular Weight321.36 g/mol
Exact Mass321.17
IUPAC Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium
SMILESCn1c(=O)c2c(n(C)c1=O)=N/C(=[NH+]/CCCN1CCOCC1)N=2
InChIInChI=1S/C14H20N6O3/c1-18-11-10(12(21)19(2)14(18)22)16-13(17-11)15-4-3-5-20-6-8-23-9-7-20/h3-9H2,1-2H3/p+1/b15-13+
InChIKeyLSKBMIKAGQOARI-FYWRMAATSA-O
XLogP-4.50
TPSA95.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 5-4.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

8-(Methoxymethyl)-8-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 53708240
1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090639
1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090640
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936424
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936425
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936426
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936427
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936428
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936429
(4R,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936430
(4R,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936431
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(2-morpholin-4-ylethyl)azanium
CID 44510556

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium?
The IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium (CID 78248741) is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium is Cn1c(=O)c2c(n(C)c1=O)=N/C(=[NH+]/CCCN1CCOCC1)N=2.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium?
The InChIKey is LSKBMIKAGQOARI-FYWRMAATSA-O. The full InChI is InChI=1S/C14H20N6O3/c1-18-11-10(12(21)19(2)14(18)22)16-13(17-11)15-4-3-5-20-6-8-23-9-7-20/h3-9H2,1-2H3/p+1/b15-13+.
What are the key properties of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium?
(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium has a molecular weight of 321.36 g/mol, XLogP of -4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(3-morpholin-4-ylpropyl)azanium is sourced from PubChem (CID 78248741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).