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

C13H19N6O3+ — CID 44510556

IUPAC(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-morpholin-4-ylethyl)azanium
SMILESCn1c(=O)c2c(n(C)c1=O)=N/C(=[NH+]/CCN1CCOCC1)N=2
InChIInChI=1S/C13H18N6O3/c1-17-10-9(11(20)18(2)13(17)21)15-12(16-10)14-3-4-19-5-7-22-8-6-19/h3-8H2,1-2H3/p+1/b14-12+
InChIKeyJEJHNYIZUUWVQJ-WYMLVPIESA-O
MW307.33 g/mol
LogP-4.89
Rot. Bonds3

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

(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-morpholin-4-ylethyl)azanium (PubChem CID 44510556) has the molecular formula C13H19N6O3+ and a molecular weight of 307.33 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-morpholin-4-ylethyl)azanium.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-morpholin-4-ylethyl)azanium
PubChem CID44510556
Molecular FormulaC13H19N6O3+
Molecular Weight307.33 g/mol
Exact Mass307.15
IUPAC Name(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-morpholin-4-ylethyl)azanium
SMILESCn1c(=O)c2c(n(C)c1=O)=N/C(=[NH+]/CCN1CCOCC1)N=2
InChIInChI=1S/C13H18N6O3/c1-17-10-9(11(20)18(2)13(17)21)15-12(16-10)14-3-4-19-5-7-22-8-6-19/h3-8H2,1-2H3/p+1/b14-12+
InChIKeyJEJHNYIZUUWVQJ-WYMLVPIESA-O
XLogP-4.89
TPSA95.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 5-4.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,6-Trimethyl-7-methoxy-2,4-dioxo-tetrahydro-pteridin
CID 129656934
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
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 53237797

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-morpholin-4-ylethyl)azanium?
The IUPAC name of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-morpholin-4-ylethyl)azanium (CID 44510556) is (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-morpholin-4-ylethyl)azanium.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-morpholin-4-ylethyl)azanium?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-morpholin-4-ylethyl)azanium is Cn1c(=O)c2c(n(C)c1=O)=N/C(=[NH+]/CCN1CCOCC1)N=2.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-morpholin-4-ylethyl)azanium?
The InChIKey is JEJHNYIZUUWVQJ-WYMLVPIESA-O. The full InChI is InChI=1S/C13H18N6O3/c1-17-10-9(11(20)18(2)13(17)21)15-12(16-10)14-3-4-19-5-7-22-8-6-19/h3-8H2,1-2H3/p+1/b14-12+.
What are the key properties of (1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-morpholin-4-ylethyl)azanium?
(1,3-dimethyl-2,6-dioxopurin-8-ylidene)-(2-morpholin-4-ylethyl)azanium has a molecular weight of 307.33 g/mol, XLogP of -4.89, 3 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)-(2-morpholin-4-ylethyl)azanium is sourced from PubChem (CID 44510556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).