1,1-dichloro-1-(7H-purin-2-yl)propane-2,2-diol

C8H8Cl2N4O2 — CID 70391878

IUPAC1,1-dichloro-1-(7H-purin-2-yl)propane-2,2-diol
SMILESCC(O)(O)C(Cl)(Cl)c1ncc2[nH]cnc2n1
InChIInChI=1S/C8H8Cl2N4O2/c1-7(15,16)8(9,10)6-11-2-4-5(14-6)13-3-12-4/h2-3,15-16H,1H3,(H,11,12,13,14)
InChIKeyKTKRSQJHWSHQBM-UHFFFAOYSA-N
MW263.08 g/mol
LogP0.68
Rot. Bonds2

About 1,1-dichloro-1-(7H-purin-2-yl)propane-2,2-diol

1,1-dichloro-1-(7H-purin-2-yl)propane-2,2-diol (PubChem CID 70391878) has the molecular formula C8H8Cl2N4O2 and a molecular weight of 263.08 g/mol. Its IUPAC name is 1,1-dichloro-1-(7H-purin-2-yl)propane-2,2-diol.

Molecular Properties

Compound Name1,1-dichloro-1-(7H-purin-2-yl)propane-2,2-diol
PubChem CID70391878
Molecular FormulaC8H8Cl2N4O2
Molecular Weight263.08 g/mol
Exact Mass262.00
IUPAC Name1,1-dichloro-1-(7H-purin-2-yl)propane-2,2-diol
SMILESCC(O)(O)C(Cl)(Cl)c1ncc2[nH]cnc2n1
InChIInChI=1S/C8H8Cl2N4O2/c1-7(15,16)8(9,10)6-11-2-4-5(14-6)13-3-12-4/h2-3,15-16H,1H3,(H,11,12,13,14)
InChIKeyKTKRSQJHWSHQBM-UHFFFAOYSA-N
XLogP0.68
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-1-(7H-purin-2-yl)propane-2,2-diol?
The IUPAC name of 1,1-dichloro-1-(7H-purin-2-yl)propane-2,2-diol (CID 70391878) is 1,1-dichloro-1-(7H-purin-2-yl)propane-2,2-diol.
What is the SMILES notation for 1,1-dichloro-1-(7H-purin-2-yl)propane-2,2-diol?
The canonical SMILES for 1,1-dichloro-1-(7H-purin-2-yl)propane-2,2-diol is CC(O)(O)C(Cl)(Cl)c1ncc2[nH]cnc2n1.
What is the InChIKey of 1,1-dichloro-1-(7H-purin-2-yl)propane-2,2-diol?
The InChIKey is KTKRSQJHWSHQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N4O2/c1-7(15,16)8(9,10)6-11-2-4-5(14-6)13-3-12-4/h2-3,15-16H,1H3,(H,11,12,13,14).
What are the key properties of 1,1-dichloro-1-(7H-purin-2-yl)propane-2,2-diol?
1,1-dichloro-1-(7H-purin-2-yl)propane-2,2-diol has a molecular weight of 263.08 g/mol, XLogP of 0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-1-(7H-purin-2-yl)propane-2,2-diol is sourced from PubChem (CID 70391878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).