(2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol

C17H25N5O4 — CID 56670160

IUPAC(2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol
SMILESCC1CCC(Oc2nc(N)c3ncn([C@@H]4O[C@H](C)[C@@H](O)[C@H]4O)c3n2)CC1
InChIInChI=1S/C17H25N5O4/c1-8-3-5-10(6-4-8)26-17-20-14(18)11-15(21-17)22(7-19-11)16-13(24)12(23)9(2)25-16/h7-10,12-13,16,23-24H,3-6H2,1-2H3,(H2,18,20,21)/t8?,9-,10?,12-,13-,16-/m1/s1
InChIKeyBPKWHAUDIQIJCD-HVTQDKDVSA-N
MW363.42 g/mol
LogP1.01
Rot. Bonds3

About (2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol (PubChem CID 56670160) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol
PubChem CID56670160
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol
SMILESCC1CCC(Oc2nc(N)c3ncn([C@@H]4O[C@H](C)[C@@H](O)[C@H]4O)c3n2)CC1
InChIInChI=1S/C17H25N5O4/c1-8-3-5-10(6-4-8)26-17-20-14(18)11-15(21-17)22(7-19-11)16-13(24)12(23)9(2)25-16/h7-10,12-13,16,23-24H,3-6H2,1-2H3,(H2,18,20,21)/t8?,9-,10?,12-,13-,16-/m1/s1
InChIKeyBPKWHAUDIQIJCD-HVTQDKDVSA-N
XLogP1.01
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 57393394
(2R,3S,4R,5R)-4-amino-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-methyloxolan-3-ol
CID 68931311
(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-bromo-2-methyloxolan-3-ol
CID 68933383
(3S,4R,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-4-ethylsulfonyl-5-methyloxolan-3-ol
CID 68933568
2-(6-amino-2-cyclohexyloxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842853
(2R,3R,4S,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-methyl-4-phenylmethoxyoxolan-3-ol
CID 68934015
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594
(2R,3R,4S,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-[(Z)-3-hydroxyprop-1-enyl]oxolane-3,4-diol
CID 68935114
1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid
CID 68931539
(2S,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(fluoromethyl)-4-(hydroxymethyl)oxolan-3-ol
CID 24753075

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol (CID 56670160) is (2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol is CC1CCC(Oc2nc(N)c3ncn([C@@H]4O[C@H](C)[C@@H](O)[C@H]4O)c3n2)CC1.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol?
The InChIKey is BPKWHAUDIQIJCD-HVTQDKDVSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-8-3-5-10(6-4-8)26-17-20-14(18)11-15(21-17)22(7-19-11)16-13(24)12(23)9(2)25-16/h7-10,12-13,16,23-24H,3-6H2,1-2H3,(H2,18,20,21)/t8?,9-,10?,12-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol has a molecular weight of 363.42 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 56670160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).