(2R,3S)-3-(6-amino-7H-purin-9-ium-9-yl)nonan-2-ol chloride

C14H24ClN5O — CID 135450187

IUPAC(2R,3S)-3-(6-amino-7H-purin-9-ium-9-yl)nonan-2-ol chloride
SMILESCCCCCC[C@@H]([C@@H](C)O)[n+]1c[nH]c2c(N)ncnc21.[Cl-]
InChIInChI=1S/C14H23N5O.ClH/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19;/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17);1H/t10-,11+;/m1./s1
InChIKeyVVDXNJRUNJMYOZ-DHXVBOOMSA-N
MW313.83 g/mol
LogP-1.28
Rot. Bonds7

About (2R,3S)-3-(6-amino-7H-purin-9-ium-9-yl)nonan-2-ol chloride

(2R,3S)-3-(6-amino-7H-purin-9-ium-9-yl)nonan-2-ol chloride (PubChem CID 135450187) has the molecular formula C14H24ClN5O and a molecular weight of 313.83 g/mol. Its IUPAC name is (2R,3S)-3-(6-amino-7H-purin-9-ium-9-yl)nonan-2-ol chloride.

Molecular Properties

Compound Name(2R,3S)-3-(6-amino-7H-purin-9-ium-9-yl)nonan-2-ol chloride
PubChem CID135450187
Molecular FormulaC14H24ClN5O
Molecular Weight313.83 g/mol
Exact Mass313.17
IUPAC Name(2R,3S)-3-(6-amino-7H-purin-9-ium-9-yl)nonan-2-ol chloride
SMILESCCCCCC[C@@H]([C@@H](C)O)[n+]1c[nH]c2c(N)ncnc21.[Cl-]
InChIInChI=1S/C14H23N5O.ClH/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19;/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17);1H/t10-,11+;/m1./s1
InChIKeyVVDXNJRUNJMYOZ-DHXVBOOMSA-N
XLogP-1.28
TPSA91.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(6-amino-7H-purin-9-ium-9-yl)nonan-2-ol chloride?
The IUPAC name of (2R,3S)-3-(6-amino-7H-purin-9-ium-9-yl)nonan-2-ol chloride (CID 135450187) is (2R,3S)-3-(6-amino-7H-purin-9-ium-9-yl)nonan-2-ol chloride.
What is the SMILES notation for (2R,3S)-3-(6-amino-7H-purin-9-ium-9-yl)nonan-2-ol chloride?
The canonical SMILES for (2R,3S)-3-(6-amino-7H-purin-9-ium-9-yl)nonan-2-ol chloride is CCCCCC[C@@H]([C@@H](C)O)[n+]1c[nH]c2c(N)ncnc21.[Cl-].
What is the InChIKey of (2R,3S)-3-(6-amino-7H-purin-9-ium-9-yl)nonan-2-ol chloride?
The InChIKey is VVDXNJRUNJMYOZ-DHXVBOOMSA-N. The full InChI is InChI=1S/C14H23N5O.ClH/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19;/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17);1H/t10-,11+;/m1./s1.
What are the key properties of (2R,3S)-3-(6-amino-7H-purin-9-ium-9-yl)nonan-2-ol chloride?
(2R,3S)-3-(6-amino-7H-purin-9-ium-9-yl)nonan-2-ol chloride has a molecular weight of 313.83 g/mol, XLogP of -1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(6-amino-7H-purin-9-ium-9-yl)nonan-2-ol chloride is sourced from PubChem (CID 135450187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).