(2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol

C24H30ClN5O5 — CID 171816427

IUPAC(2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2c(NC3CCC(C)(O)CC3)nc3c(OCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H30ClN5O5/c1-13-18(31)19(32)22(35-13)30-20-17(29-23(30)28-16-7-9-24(2,33)10-8-16)21(27-12-26-20)34-11-14-3-5-15(25)6-4-14/h3-6,12-13,16,18-19,22,31-33H,7-11H2,1-2H3,(H,28,29)/t13-,16?,18-,19-,22-,24?/m1/s1
InChIKeyLCZVBGSJWKWROO-OWIMZFACSA-N
MW503.99 g/mol
LogP2.80
Rot. Bonds6

About (2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol (PubChem CID 171816427) has the molecular formula C24H30ClN5O5 and a molecular weight of 503.99 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol
PubChem CID171816427
Molecular FormulaC24H30ClN5O5
Molecular Weight503.99 g/mol
Exact Mass503.19
IUPAC Name(2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2c(NC3CCC(C)(O)CC3)nc3c(OCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H30ClN5O5/c1-13-18(31)19(32)22(35-13)30-20-17(29-23(30)28-16-7-9-24(2,33)10-8-16)21(27-12-26-20)34-11-14-3-5-15(25)6-4-14/h3-6,12-13,16,18-19,22,31-33H,7-11H2,1-2H3,(H,28,29)/t13-,16?,18-,19-,22-,24?/m1/s1
InChIKeyLCZVBGSJWKWROO-OWIMZFACSA-N
XLogP2.80
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol (CID 171816427) is (2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](n2c(NC3CCC(C)(O)CC3)nc3c(OCc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol?
The InChIKey is LCZVBGSJWKWROO-OWIMZFACSA-N. The full InChI is InChI=1S/C24H30ClN5O5/c1-13-18(31)19(32)22(35-13)30-20-17(29-23(30)28-16-7-9-24(2,33)10-8-16)21(27-12-26-20)34-11-14-3-5-15(25)6-4-14/h3-6,12-13,16,18-19,22,31-33H,7-11H2,1-2H3,(H,28,29)/t13-,16?,18-,19-,22-,24?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol has a molecular weight of 503.99 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 171816427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).