(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol

C20H25N5O6 — CID 70869416

IUPAC(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol
SMILESCOc1ccc(C(C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1OC
InChIInChI=1S/C20H25N5O6/c1-10(11-4-5-12(28-2)13(6-11)29-3)30-7-14-16(26)17(27)20(31-14)25-9-24-15-18(21)22-8-23-19(15)25/h4-6,8-10,14,16-17,20,26-27H,7H2,1-3H3,(H2,21,22,23)/t10?,14-,16-,17-,20-/m1/s1
InChIKeyWEGGPTCOEWTSOK-ZKFWECIDSA-N
MW431.45 g/mol
LogP0.82
Rot. Bonds7

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

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol (PubChem CID 70869416) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol
PubChem CID70869416
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Name(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol
SMILESCOc1ccc(C(C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1OC
InChIInChI=1S/C20H25N5O6/c1-10(11-4-5-12(28-2)13(6-11)29-3)30-7-14-16(26)17(27)20(31-14)25-9-24-15-18(21)22-8-23-19(15)25/h4-6,8-10,14,16-17,20,26-27H,7H2,1-3H3,(H2,21,22,23)/t10?,14-,16-,17-,20-/m1/s1
InChIKeyWEGGPTCOEWTSOK-ZKFWECIDSA-N
XLogP0.82
TPSA147.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(1R)-1-(4-methoxyphenyl)ethoxy]methyl]oxolane-3,4-diol
CID 70869261
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-[tri(propan-2-yl)silyloxymethyl]oxolane-3,4-diol
CID 67165594
(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]methyl 2-methylpropanoate
CID 11667211
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol
CID 70869469
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
[(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
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
CID 54190957
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methoxyacetate
CID 13038370
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-methylpropyldiazenyl)oxymethyl]oxolane-3,4-diol
CID 54472265

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol (CID 70869416) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol is COc1ccc(C(C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1OC.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol?
The InChIKey is WEGGPTCOEWTSOK-ZKFWECIDSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-10(11-4-5-12(28-2)13(6-11)29-3)30-7-14-16(26)17(27)20(31-14)25-9-24-15-18(21)22-8-23-19(15)25/h4-6,8-10,14,16-17,20,26-27H,7H2,1-3H3,(H2,21,22,23)/t10?,14-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol has a molecular weight of 431.45 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[1-(3,4-dimethoxyphenyl)ethoxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 70869416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).