7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C10H17N6O4+ — CID 78227579

IUPAC7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(NN)=[N+]2CC(O)CO)N(C)C1=O
InChIInChI=1S/C10H16N6O4/c1-14-7-6(8(19)15(2)10(14)20)16(3-5(18)4-17)9(12-7)13-11/h5-6,17-18H,3-4,11H2,1-2H3/p+1
InChIKeyXEGQMMTUMQKXPY-UHFFFAOYSA-O
MW285.28 g/mol
LogP-3.52
Rot. Bonds3

About 7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78227579) has the molecular formula C10H17N6O4+ and a molecular weight of 285.28 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78227579
Molecular FormulaC10H17N6O4+
Molecular Weight285.28 g/mol
Exact Mass285.13
IUPAC Name7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(NN)=[N+]2CC(O)CO)N(C)C1=O
InChIInChI=1S/C10H16N6O4/c1-14-7-6(8(19)15(2)10(14)20)16(3-5(18)4-17)9(12-7)13-11/h5-6,17-18H,3-4,11H2,1-2H3/p+1
InChIKeyXEGQMMTUMQKXPY-UHFFFAOYSA-O
XLogP-3.52
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-3.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78227579) is 7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(NN)=[N+]2CC(O)CO)N(C)C1=O.
What is the InChIKey of 7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is XEGQMMTUMQKXPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16N6O4/c1-14-7-6(8(19)15(2)10(14)20)16(3-5(18)4-17)9(12-7)13-11/h5-6,17-18H,3-4,11H2,1-2H3/p+1.
What are the key properties of 7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 285.28 g/mol, XLogP of -3.52, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78227579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).