(3R,4S,5R)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C21H27N5O8 — CID 46876216

IUPAC(3R,4S,5R)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc(OC)c1OC
InChIInChI=1S/C21H27N5O8/c1-30-11-6-10(7-12(31-2)17(11)32-3)4-5-33-21-24-18(22)14-19(25-21)26(9-23-14)20-16(29)15(28)13(8-27)34-20/h6-7,9,13,15-16,20,27-29H,4-5,8H2,1-3H3,(H2,22,24,25)/t13-,15-,16-,20?/m1/s1
InChIKeyWEPUZIQJMHMFOF-XZHXJBAPSA-N
MW477.47 g/mol
LogP-0.33
Rot. Bonds9

About (3R,4S,5R)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46876216) has the molecular formula C21H27N5O8 and a molecular weight of 477.47 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46876216
Molecular FormulaC21H27N5O8
Molecular Weight477.47 g/mol
Exact Mass477.19
IUPAC Name(3R,4S,5R)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc(OC)c1OC
InChIInChI=1S/C21H27N5O8/c1-30-11-6-10(7-12(31-2)17(11)32-3)4-5-33-21-24-18(22)14-19(25-21)26(9-23-14)20-16(29)15(28)13(8-27)34-20/h6-7,9,13,15-16,20,27-29H,4-5,8H2,1-3H3,(H2,22,24,25)/t13-,15-,16-,20?/m1/s1
InChIKeyWEPUZIQJMHMFOF-XZHXJBAPSA-N
XLogP-0.33
TPSA176.46 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46876216) is (3R,4S,5R)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1cc(CCOc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc(OC)c1OC.
What is the InChIKey of (3R,4S,5R)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is WEPUZIQJMHMFOF-XZHXJBAPSA-N. The full InChI is InChI=1S/C21H27N5O8/c1-30-11-6-10(7-12(31-2)17(11)32-3)4-5-33-21-24-18(22)14-19(25-21)26(9-23-14)20-16(29)15(28)13(8-27)34-20/h6-7,9,13,15-16,20,27-29H,4-5,8H2,1-3H3,(H2,22,24,25)/t13-,15-,16-,20?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 477.47 g/mol, XLogP of -0.33, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[6-amino-2-[2-(3,4,5-trimethoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46876216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).