N-[(2S)-butan-2-yl]-8-iodo-7H-purin-6-amine

C9H12IN5 — CID 69098258

IUPACN-[(2S)-butan-2-yl]-8-iodo-7H-purin-6-amine
SMILESCC[C@H](C)Nc1ncnc2nc(I)[nH]c12
InChIInChI=1S/C9H12IN5/c1-3-5(2)13-7-6-8(12-4-11-7)15-9(10)14-6/h4-5H,3H2,1-2H3,(H2,11,12,13,14,15)/t5-/m0/s1
InChIKeyJLXPXRHPCIBAHT-YFKPBYRVSA-N
MW317.13 g/mol
LogP2.17
Rot. Bonds3

About N-[(2S)-butan-2-yl]-8-iodo-7H-purin-6-amine

N-[(2S)-butan-2-yl]-8-iodo-7H-purin-6-amine (PubChem CID 69098258) has the molecular formula C9H12IN5 and a molecular weight of 317.13 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-8-iodo-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-8-iodo-7H-purin-6-amine
PubChem CID69098258
Molecular FormulaC9H12IN5
Molecular Weight317.13 g/mol
Exact Mass317.01
IUPAC NameN-[(2S)-butan-2-yl]-8-iodo-7H-purin-6-amine
SMILESCC[C@H](C)Nc1ncnc2nc(I)[nH]c12
InChIInChI=1S/C9H12IN5/c1-3-5(2)13-7-6-8(12-4-11-7)15-9(10)14-6/h4-5H,3H2,1-2H3,(H2,11,12,13,14,15)/t5-/m0/s1
InChIKeyJLXPXRHPCIBAHT-YFKPBYRVSA-N
XLogP2.17
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-8-iodo-7H-purin-6-amine?
The IUPAC name of N-[(2S)-butan-2-yl]-8-iodo-7H-purin-6-amine (CID 69098258) is N-[(2S)-butan-2-yl]-8-iodo-7H-purin-6-amine.
What is the SMILES notation for N-[(2S)-butan-2-yl]-8-iodo-7H-purin-6-amine?
The canonical SMILES for N-[(2S)-butan-2-yl]-8-iodo-7H-purin-6-amine is CC[C@H](C)Nc1ncnc2nc(I)[nH]c12.
What is the InChIKey of N-[(2S)-butan-2-yl]-8-iodo-7H-purin-6-amine?
The InChIKey is JLXPXRHPCIBAHT-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12IN5/c1-3-5(2)13-7-6-8(12-4-11-7)15-9(10)14-6/h4-5H,3H2,1-2H3,(H2,11,12,13,14,15)/t5-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-8-iodo-7H-purin-6-amine?
N-[(2S)-butan-2-yl]-8-iodo-7H-purin-6-amine has a molecular weight of 317.13 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-8-iodo-7H-purin-6-amine is sourced from PubChem (CID 69098258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).