(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

C16H21N5O4 — CID 57393394

IUPAC(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
SMILESC[C@H]1O[C@@H](n2cnc3c(N)nc(OC4C[C@@H]5C[C@@H]5C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H21N5O4/c1-6-11(22)12(23)15(24-6)21-5-18-10-13(17)19-16(20-14(10)21)25-9-3-7-2-8(7)4-9/h5-9,11-12,15,22-23H,2-4H2,1H3,(H2,17,19,20)/t6-,7-,8+,9?,11-,12-,15-/m1/s1
InChIKeyKHZHERABNDMDHB-PEXRMNMUSA-N
MW347.38 g/mol
LogP0.22
Rot. Bonds3

About (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

(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 (PubChem CID 57393394) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57393394
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name(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
SMILESC[C@H]1O[C@@H](n2cnc3c(N)nc(OC4C[C@@H]5C[C@@H]5C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H21N5O4/c1-6-11(22)12(23)15(24-6)21-5-18-10-13(17)19-16(20-14(10)21)25-9-3-7-2-8(7)4-9/h5-9,11-12,15,22-23H,2-4H2,1H3,(H2,17,19,20)/t6-,7-,8+,9?,11-,12-,15-/m1/s1
InChIKeyKHZHERABNDMDHB-PEXRMNMUSA-N
XLogP0.22
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol
CID 56670160
(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
(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
(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
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
1-[(2R,3R,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]triazole-4-carboxylic acid
CID 68931539
(2R,3R,4S,5R)-2-(6-amino-2-cyclopentyloxypurin-9-yl)-5-[(Z)-3-hydroxyprop-1-enyl]oxolane-3,4-diol
CID 68935114

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1O[C@@H](n2cnc3c(N)nc(OC4C[C@@H]5C[C@@H]5C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is KHZHERABNDMDHB-PEXRMNMUSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-6-11(22)12(23)15(24-6)21-5-18-10-13(17)19-16(20-14(10)21)25-9-3-7-2-8(7)4-9/h5-9,11-12,15,22-23H,2-4H2,1H3,(H2,17,19,20)/t6-,7-,8+,9?,11-,12-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 347.38 g/mol, XLogP of 0.22, 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-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]purin-9-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 57393394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).