(2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol

C24H29F2N5O6 — CID 174344081

IUPAC(2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2c(NC3CCC(O)CC3)nc3c(OCc4ccc(OC(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H29F2N5O6/c1-12-18(33)19(34)22(36-12)31-20-17(30-24(31)29-14-4-6-15(32)7-5-14)21(28-11-27-20)35-10-13-2-8-16(9-3-13)37-23(25)26/h2-3,8-9,11-12,14-15,18-19,22-23,32-34H,4-7,10H2,1H3,(H,29,30)/t12-,14?,15?,18-,19-,22-/m1/s1
InChIKeyJXRSQJHSUIPZFE-RTKYIEJRSA-N
MW521.52 g/mol
LogP2.36
Rot. Bonds8

About (2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol (PubChem CID 174344081) has the molecular formula C24H29F2N5O6 and a molecular weight of 521.52 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol
PubChem CID174344081
Molecular FormulaC24H29F2N5O6
Molecular Weight521.52 g/mol
Exact Mass521.21
IUPAC Name(2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2c(NC3CCC(O)CC3)nc3c(OCc4ccc(OC(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H29F2N5O6/c1-12-18(33)19(34)22(36-12)31-20-17(30-24(31)29-14-4-6-15(32)7-5-14)21(28-11-27-20)35-10-13-2-8-16(9-3-13)37-23(25)26/h2-3,8-9,11-12,14-15,18-19,22-23,32-34H,4-7,10H2,1H3,(H,29,30)/t12-,14?,15?,18-,19-,22-/m1/s1
InChIKeyJXRSQJHSUIPZFE-RTKYIEJRSA-N
XLogP2.36
TPSA144.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-[[4-(difluoromethoxy)phenyl]methoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 174342882
(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
4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-8-[[(3S)-oxolan-3-yl]amino]purin-6-yl]oxymethyl]benzonitrile
CID 174344849
4-[[8-[[(1R)-3,3-difluorocyclopentyl]amino]-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]oxymethyl]benzonitrile
CID 171816609
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877100
(2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816455
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-methoxyphenyl)methoxy]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 143152899
(2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol
CID 171816570
(2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816772
6-[(4-chlorophenyl)methoxy]-9-methyl-N-(oxolan-3-ylmethyl)purin-8-amine
CID 171816529
8-(methoxymethyl)-9-(oxan-2-yl)-6-phenylmethoxypurine
CID 153402974
(2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol
CID 174353386

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol (CID 174344081) is (2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](n2c(NC3CCC(O)CC3)nc3c(OCc4ccc(OC(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol?
The InChIKey is JXRSQJHSUIPZFE-RTKYIEJRSA-N. The full InChI is InChI=1S/C24H29F2N5O6/c1-12-18(33)19(34)22(36-12)31-20-17(30-24(31)29-14-4-6-15(32)7-5-14)21(28-11-27-20)35-10-13-2-8-16(9-3-13)37-23(25)26/h2-3,8-9,11-12,14-15,18-19,22-23,32-34H,4-7,10H2,1H3,(H,29,30)/t12-,14?,15?,18-,19-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol has a molecular weight of 521.52 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[[4-(difluoromethoxy)phenyl]methoxy]-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 174344081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).