(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol

C19H23N5O5 — CID 70869261

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol
SMILESCOc1ccc([C@@H](C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C19H23N5O5/c1-10(11-3-5-12(27-2)6-4-11)28-7-13-15(25)16(26)19(29-13)24-9-23-14-17(20)21-8-22-18(14)24/h3-6,8-10,13,15-16,19,25-26H,7H2,1-2H3,(H2,20,21,22)/t10-,13-,15-,16-,19-/m1/s1
InChIKeyKOGBQGJSRFNCCI-VONAAWGESA-N
MW401.42 g/mol
LogP0.81
Rot. Bonds6

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol (PubChem CID 70869261) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol
PubChem CID70869261
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol
SMILESCOc1ccc([C@@H](C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C19H23N5O5/c1-10(11-3-5-12(27-2)6-4-11)28-7-13-15(25)16(26)19(29-13)24-9-23-14-17(20)21-8-22-18(14)24/h3-6,8-10,13,15-16,19,25-26H,7H2,1-2H3,(H2,20,21,22)/t10-,13-,15-,16-,19-/m1/s1
InChIKeyKOGBQGJSRFNCCI-VONAAWGESA-N
XLogP0.81
TPSA137.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol
CID 70869416
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1S)-1-(4-nitrophenyl)ethoxy]methyl]oxolane-3,4-diol
CID 70869447
(5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol
CID 70006116
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[tri(propan-2-yl)silyloxymethyl]oxolane-3,4-diol
CID 67165594
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 58159422
(2R,5R)-2-(6-aminopurin-9-yl)-5-(butoxymethyl)oxolane-3,4-diol
CID 67657535
[(1S)-1-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid
CID 118472759
(2R,3S,4R,5R)-2-[(2-amino-2-phenylethoxy)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 25173333
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol (CID 70869261) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol is COc1ccc([C@@H](C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol?
The InChIKey is KOGBQGJSRFNCCI-VONAAWGESA-N. The full InChI is InChI=1S/C19H23N5O5/c1-10(11-3-5-12(27-2)6-4-11)28-7-13-15(25)16(26)19(29-13)24-9-23-14-17(20)21-8-22-18(14)24/h3-6,8-10,13,15-16,19,25-26H,7H2,1-2H3,(H2,20,21,22)/t10-,13-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol has a molecular weight of 401.42 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol is sourced from PubChem (CID 70869261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).