(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol

C19H23N5O4 — CID 175857754

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol
SMILESCc1ccccc1CC[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23N5O4/c1-11-4-2-3-5-12(11)6-7-19(16(27)15(26)13(8-25)28-19)24-10-23-14-17(20)21-9-22-18(14)24/h2-5,9-10,13,15-16,25-27H,6-8H2,1H3,(H2,20,21,22)/t13-,15-,16-,19-/m1/s1
InChIKeyWMLLZRDWXBGHHT-NVQRDWNXSA-N
MW385.42 g/mol
LogP0.12
Rot. Bonds5

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol (PubChem CID 175857754) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol
PubChem CID175857754
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol
SMILESCc1ccccc1CC[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23N5O4/c1-11-4-2-3-5-12(11)6-7-19(16(27)15(26)13(8-25)28-19)24-10-23-14-17(20)21-9-22-18(14)24/h2-5,9-10,13,15-16,25-27H,6-8H2,1H3,(H2,20,21,22)/t13-,15-,16-,19-/m1/s1
InChIKeyWMLLZRDWXBGHHT-NVQRDWNXSA-N
XLogP0.12
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbutyl)oxolane-3,4-diol
CID 67124950
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-(5,5-diphenylpentyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70425484
(2R,3R,4S,5R)-2-(2-aminoprop-2-enyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67537410
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70869409
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-5-benzyl-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 67643724
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
CID 174874829
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154429547
ethyl 6-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]hexanoate;phosphoric acid
CID 70465334
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(4-bromothiophen-3-yl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 118038550
(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67861348
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(1S)-1-phenylethyl]oxolane-3,4-diol
CID 70869379

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol (CID 175857754) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol is Cc1ccccc1CC[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol?
The InChIKey is WMLLZRDWXBGHHT-NVQRDWNXSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-11-4-2-3-5-12(11)6-7-19(16(27)15(26)13(8-25)28-19)24-10-23-14-17(20)21-9-22-18(14)24/h2-5,9-10,13,15-16,25-27H,6-8H2,1H3,(H2,20,21,22)/t13-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol has a molecular weight of 385.42 g/mol, XLogP of 0.12, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[2-(2-methylphenyl)ethyl]oxolane-3,4-diol is sourced from PubChem (CID 175857754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).