(2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

C19H23N5O5 — CID 70912999

IUPAC(2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1ccc(CCNc2ncnc3c2ncn3[C@H]2CC(O)[C@@H](CO)O2)cc1O
InChIInChI=1S/C19H23N5O5/c1-28-14-3-2-11(6-12(14)26)4-5-20-18-17-19(22-9-21-18)24(10-23-17)16-7-13(27)15(8-25)29-16/h2-3,6,9-10,13,15-16,25-27H,4-5,7-8H2,1H3,(H,20,21,22)/t13?,15-,16-/m1/s1
InChIKeyHPHQJWSDPMERLE-GNHXQJIDSA-N
MW401.42 g/mol
LogP0.84
Rot. Bonds7

About (2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 70912999) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is (2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID70912999
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name(2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCOc1ccc(CCNc2ncnc3c2ncn3[C@H]2CC(O)[C@@H](CO)O2)cc1O
InChIInChI=1S/C19H23N5O5/c1-28-14-3-2-11(6-12(14)26)4-5-20-18-17-19(22-9-21-18)24(10-23-17)16-7-13(27)15(8-25)29-16/h2-3,6,9-10,13,15-16,25-27H,4-5,7-8H2,1H3,(H,20,21,22)/t13?,15-,16-/m1/s1
InChIKeyHPHQJWSDPMERLE-GNHXQJIDSA-N
XLogP0.84
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol
CID 11164166
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
2,2,2-trifluoro-N-[2-[[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]acetamide
CID 14859821
(2R,3S,5R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267694
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
(3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753752
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea
CID 78070678
4-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]naphthalene-1,2-dione
CID 71368663
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 70912999) is (2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is COc1ccc(CCNc2ncnc3c2ncn3[C@H]2CC(O)[C@@H](CO)O2)cc1O.
What is the InChIKey of (2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is HPHQJWSDPMERLE-GNHXQJIDSA-N. The full InChI is InChI=1S/C19H23N5O5/c1-28-14-3-2-11(6-12(14)26)4-5-20-18-17-19(22-9-21-18)24(10-23-17)16-7-13(27)15(8-25)29-16/h2-3,6,9-10,13,15-16,25-27H,4-5,7-8H2,1H3,(H,20,21,22)/t13?,15-,16-/m1/s1.
What are the key properties of (2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 401.42 g/mol, XLogP of 0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-[6-[2-(3-hydroxy-4-methoxyphenyl)ethylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 70912999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).