cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol

C18H24ClN5O2 — CID 166570779

IUPACcis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol
SMILESCC1C[C@@H](n2cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc32)C(O)[C@H]1O
InChIInChI=1S/C18H24ClN5O2/c1-8-6-11(15(26)14(8)25)24-7-20-13-16(22-18(19)23-17(13)24)21-12(9-2-3-9)10-4-5-10/h7-12,14-15,25-26H,2-6H2,1H3,(H,21,22,23)/t8?,11-,14+,15?/m1/s1
InChIKeyMLXARIRUIAZHLG-BKPSVGFVSA-N
MW377.88 g/mol
LogP2.38
Rot. Bonds5

About cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol

cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol (PubChem CID 166570779) has the molecular formula C18H24ClN5O2 and a molecular weight of 377.88 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol
PubChem CID166570779
Molecular FormulaC18H24ClN5O2
Molecular Weight377.88 g/mol
Exact Mass377.16
IUPAC Namecis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol
SMILESCC1C[C@@H](n2cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc32)C(O)[C@H]1O
InChIInChI=1S/C18H24ClN5O2/c1-8-6-11(15(26)14(8)25)24-7-20-13-16(22-18(19)23-17(13)24)21-12(9-2-3-9)10-4-5-10/h7-12,14-15,25-26H,2-6H2,1H3,(H,21,22,23)/t8?,11-,14+,15?/m1/s1
InChIKeyMLXARIRUIAZHLG-BKPSVGFVSA-N
XLogP2.38
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol?
The IUPAC name of cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol (CID 166570779) is cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol.
What is the SMILES notation for cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol?
The canonical SMILES for cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol is CC1C[C@@H](n2cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc32)C(O)[C@H]1O.
What is the InChIKey of cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol?
The InChIKey is MLXARIRUIAZHLG-BKPSVGFVSA-N. The full InChI is InChI=1S/C18H24ClN5O2/c1-8-6-11(15(26)14(8)25)24-7-20-13-16(22-18(19)23-17(13)24)21-12(9-2-3-9)10-4-5-10/h7-12,14-15,25-26H,2-6H2,1H3,(H,21,22,23)/t8?,11-,14+,15?/m1/s1.
What are the key properties of cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol?
cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol has a molecular weight of 377.88 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[2-chloro-6-(dicyclopropylmethylamino)purin-9-yl]-5-methylcyclopentane-1,2-diol is sourced from PubChem (CID 166570779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).