(2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol

C25H32N6O4 — CID 171816588

IUPAC(2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2c(NC3CCC(O)CC3)nc3c(N4CCc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H32N6O4/c1-14-20(33)21(34)24(35-14)31-23-19(29-25(31)28-17-6-8-18(32)9-7-17)22(26-13-27-23)30-11-10-15-4-2-3-5-16(15)12-30/h2-5,13-14,17-18,20-21,24,32-34H,6-12H2,1H3,(H,28,29)/t14-,17?,18?,20-,21-,24-/m1/s1
InChIKeyFXDONUUKSJXJPI-ODMKNCKRSA-N
MW480.57 g/mol
LogP1.74
Rot. Bonds4

About (2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol (PubChem CID 171816588) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol
PubChem CID171816588
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Name(2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2c(NC3CCC(O)CC3)nc3c(N4CCc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H32N6O4/c1-14-20(33)21(34)24(35-14)31-23-19(29-25(31)28-17-6-8-18(32)9-7-17)22(26-13-27-23)30-11-10-15-4-2-3-5-16(15)12-30/h2-5,13-14,17-18,20-21,24,32-34H,6-12H2,1H3,(H,28,29)/t14-,17?,18?,20-,21-,24-/m1/s1
InChIKeyFXDONUUKSJXJPI-ODMKNCKRSA-N
XLogP1.74
TPSA128.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-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-(ethylamino)-6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816509
(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
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;ethane
CID 90993426
(3R,4S,5R)-2-[6-benzylsulfanyl-8-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877100
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
(2R,3R,4S,5R)-2-[4-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 142808625
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)purin-9-yl]oxolane-3,4-diol
CID 10135424
(2R,5R)-2-(6-amino-8-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57098518
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-methylpyrimidine-4,5-diamine
CID 19135043
N-cyclopropyl-5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine
CID 22003868
[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]hydrazine
CID 80928300
(2R,3R,4S,5R)-2-[6-amino-8-[(2-methylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118737953

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol (CID 171816588) is (2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](n2c(NC3CCC(O)CC3)nc3c(N4CCc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol?
The InChIKey is FXDONUUKSJXJPI-ODMKNCKRSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-14-20(33)21(34)24(35-14)31-23-19(29-25(31)28-17-6-8-18(32)9-7-17)22(26-13-27-23)30-11-10-15-4-2-3-5-16(15)12-30/h2-5,13-14,17-18,20-21,24,32-34H,6-12H2,1H3,(H,28,29)/t14-,17?,18?,20-,21-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol has a molecular weight of 480.57 g/mol, XLogP of 1.74, 4 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-(3,4-dihydro-1H-isoquinolin-2-yl)-8-[(4-hydroxycyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 171816588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).