(E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium

C10H15N8O2+ — CID 7336417

IUPAC(E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium
SMILESCn1cnc2c1c(=O)n(C/C=[NH+]/N=C(N)N)c(=O)n2C
InChIInChI=1S/C10H14N8O2/c1-16-5-13-7-6(16)8(19)18(10(20)17(7)2)4-3-14-15-9(11)12/h3,5H,4H2,1-2H3,(H4,11,12,15)/p+1/b14-3+
InChIKeyROSTULATFVLODX-LZWSPWQCSA-O
MW279.28 g/mol
LogP-4.23
Rot. Bonds3

About (E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium

(E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium (PubChem CID 7336417) has the molecular formula C10H15N8O2+ and a molecular weight of 279.28 g/mol. Its IUPAC name is (E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium.

Molecular Properties

Compound Name(E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium
PubChem CID7336417
Molecular FormulaC10H15N8O2+
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name(E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium
SMILESCn1cnc2c1c(=O)n(C/C=[NH+]/N=C(N)N)c(=O)n2C
InChIInChI=1S/C10H14N8O2/c1-16-5-13-7-6(16)8(19)18(10(20)17(7)2)4-3-14-15-9(11)12/h3,5H,4H2,1-2H3,(H4,11,12,15)/p+1/b14-3+
InChIKeyROSTULATFVLODX-LZWSPWQCSA-O
XLogP-4.23
TPSA140.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 5-4.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl-(3-hydroxypropyl)azanium
CID 4005230
1,3,7-trimethylpurine-2,6-dione
CID 131953138
3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione
CID 51058619
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 168957622
1-[(3S)-3,7-dimethyloct-6-enyl]-3,7-dimethylpurine-2,6-dione
CID 22861485
1-(3,7-dimethyloct-6-enyl)-3,7-dimethylpurine-2,6-dione
CID 23295856

Frequently Asked Questions

What is the IUPAC name of (E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium?
The IUPAC name of (E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium (CID 7336417) is (E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium.
What is the SMILES notation for (E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium?
The canonical SMILES for (E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium is Cn1cnc2c1c(=O)n(C/C=[NH+]/N=C(N)N)c(=O)n2C.
What is the InChIKey of (E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium?
The InChIKey is ROSTULATFVLODX-LZWSPWQCSA-O. The full InChI is InChI=1S/C10H14N8O2/c1-16-5-13-7-6(16)8(19)18(10(20)17(7)2)4-3-14-15-9(11)12/h3,5H,4H2,1-2H3,(H4,11,12,15)/p+1/b14-3+.
What are the key properties of (E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium?
(E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium has a molecular weight of 279.28 g/mol, XLogP of -4.23, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(diaminomethylideneamino)-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethylidene]azanium is sourced from PubChem (CID 7336417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).