2-amino-1,9-dihydropurin-9-ium-6-one chloride

C5H6ClN5O — CID 137273942

IUPAC2-amino-1,9-dihydropurin-9-ium-6-one chloride
SMILESNc1nc2c(c(=O)[nH]1)N=C[NH2+]2.[Cl-]
InChIInChI=1S/C5H5N5O.ClH/c6-5-9-3-2(4(11)10-5)7-1-8-3;/h1H,(H4,6,7,8,9,10,11);1H
InChIKeyIBAOFQIOOBQLHE-UHFFFAOYSA-N
MW187.59 g/mol
LogP-4.78
Rot. Bonds

About 2-amino-1,9-dihydropurin-9-ium-6-one chloride

2-amino-1,9-dihydropurin-9-ium-6-one chloride (PubChem CID 137273942) has the molecular formula C5H6ClN5O and a molecular weight of 187.59 g/mol. Its IUPAC name is 2-amino-1,9-dihydropurin-9-ium-6-one chloride.

Molecular Properties

Compound Name2-amino-1,9-dihydropurin-9-ium-6-one chloride
PubChem CID137273942
Molecular FormulaC5H6ClN5O
Molecular Weight187.59 g/mol
Exact Mass187.03
IUPAC Name2-amino-1,9-dihydropurin-9-ium-6-one chloride
SMILESNc1nc2c(c(=O)[nH]1)N=C[NH2+]2.[Cl-]
InChIInChI=1S/C5H5N5O.ClH/c6-5-9-3-2(4(11)10-5)7-1-8-3;/h1H,(H4,6,7,8,9,10,11);1H
InChIKeyIBAOFQIOOBQLHE-UHFFFAOYSA-N
XLogP-4.78
TPSA100.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.59
LogP ≤ 5-4.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1,9-dihydropurin-9-ium-6-one chloride?
The IUPAC name of 2-amino-1,9-dihydropurin-9-ium-6-one chloride (CID 137273942) is 2-amino-1,9-dihydropurin-9-ium-6-one chloride.
What is the SMILES notation for 2-amino-1,9-dihydropurin-9-ium-6-one chloride?
The canonical SMILES for 2-amino-1,9-dihydropurin-9-ium-6-one chloride is Nc1nc2c(c(=O)[nH]1)N=C[NH2+]2.[Cl-].
What is the InChIKey of 2-amino-1,9-dihydropurin-9-ium-6-one chloride?
The InChIKey is IBAOFQIOOBQLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N5O.ClH/c6-5-9-3-2(4(11)10-5)7-1-8-3;/h1H,(H4,6,7,8,9,10,11);1H.
What are the key properties of 2-amino-1,9-dihydropurin-9-ium-6-one chloride?
2-amino-1,9-dihydropurin-9-ium-6-one chloride has a molecular weight of 187.59 g/mol, XLogP of -4.78, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,9-dihydropurin-9-ium-6-one chloride is sourced from PubChem (CID 137273942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).