(2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C21H24ClN5O4 — CID 15611199

IUPAC(2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCC4(c5cccc(Cl)c5)CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H24ClN5O4/c22-13-4-1-3-12(7-13)21(5-2-6-21)9-23-18-15-19(25-10-24-18)27(11-26-15)20-17(30)16(29)14(8-28)31-20/h1,3-4,7,10-11,14,16-17,20,28-30H,2,5-6,8-9H2,(H,23,24,25)/t14-,16-,17-,20-/m1/s1
InChIKeyWYAZTYYPDMFVCJ-WVSUBDOOSA-N
MW445.91 g/mol
LogP1.62
Rot. Bonds6

About (2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 15611199) has the molecular formula C21H24ClN5O4 and a molecular weight of 445.91 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID15611199
Molecular FormulaC21H24ClN5O4
Molecular Weight445.91 g/mol
Exact Mass445.15
IUPAC Name(2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCC4(c5cccc(Cl)c5)CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H24ClN5O4/c22-13-4-1-3-12(7-13)21(5-2-6-21)9-23-18-15-19(25-10-24-18)27(11-26-15)20-17(30)16(29)14(8-28)31-20/h1,3-4,7,10-11,14,16-17,20,28-30H,2,5-6,8-9H2,(H,23,24,25)/t14-,16-,17-,20-/m1/s1
InChIKeyWYAZTYYPDMFVCJ-WVSUBDOOSA-N
XLogP1.62
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-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 (2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 15611199) is (2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCC4(c5cccc(Cl)c5)CCC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WYAZTYYPDMFVCJ-WVSUBDOOSA-N. The full InChI is InChI=1S/C21H24ClN5O4/c22-13-4-1-3-12(7-13)21(5-2-6-21)9-23-18-15-19(25-10-24-18)27(11-26-15)20-17(30)16(29)14(8-28)31-20/h1,3-4,7,10-11,14,16-17,20,28-30H,2,5-6,8-9H2,(H,23,24,25)/t14-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 445.91 g/mol, XLogP of 1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[[1-(3-chlorophenyl)cyclobutyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 15611199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).