(2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol

C7H14N5O+ — CID 131704185

IUPAC(2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol
SMILESCn1c[n+](C)c2c1[C@H](O)N[C@H](N)N2
InChIInChI=1S/C7H14N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3,6-7,9-10,13H,8H2,1-2H3/q+1/t6-,7+/m0/s1
InChIKeyUCYXILDOFXGENE-NKWVEPMBSA-N
MW184.22 g/mol
LogP-1.90
Rot. Bonds

About (2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol

(2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol (PubChem CID 131704185) has the molecular formula C7H14N5O+ and a molecular weight of 184.22 g/mol. Its IUPAC name is (2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol.

Molecular Properties

Compound Name(2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol
PubChem CID131704185
Molecular FormulaC7H14N5O+
Molecular Weight184.22 g/mol
Exact Mass184.12
IUPAC Name(2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol
SMILESCn1c[n+](C)c2c1[C@H](O)N[C@H](N)N2
InChIInChI=1S/C7H14N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3,6-7,9-10,13H,8H2,1-2H3/q+1/t6-,7+/m0/s1
InChIKeyUCYXILDOFXGENE-NKWVEPMBSA-N
XLogP-1.90
TPSA79.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol?
The IUPAC name of (2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol (CID 131704185) is (2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol.
What is the SMILES notation for (2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol?
The canonical SMILES for (2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol is Cn1c[n+](C)c2c1[C@H](O)N[C@H](N)N2.
What is the InChIKey of (2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol?
The InChIKey is UCYXILDOFXGENE-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H14N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3,6-7,9-10,13H,8H2,1-2H3/q+1/t6-,7+/m0/s1.
What are the key properties of (2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol?
(2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol has a molecular weight of 184.22 g/mol, XLogP of -1.90, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-amino-7,9-dimethyl-1,2,3,6-tetrahydropurin-9-ium-6-ol is sourced from PubChem (CID 131704185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).