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

C20H25N5O7 — CID 66754533

IUPAC(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
SMILESCOc1cc(OC)c(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C20H25N5O7/c1-29-10-4-12(30-2)11(13(5-10)31-3)6-21-18-15-19(23-8-22-18)25(9-24-15)20-17(28)16(27)14(7-26)32-20/h4-5,8-9,14,16-17,20,26-28H,6-7H2,1-3H3,(H,21,22,23)/t14-,16-,17-,20?/m1/s1
InChIKeyYPOMJLSUNZBHIC-FIALEDGQSA-N
MW447.45 g/mol
LogP0.08
Rot. Bonds8

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

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 66754533) has the molecular formula C20H25N5O7 and a molecular weight of 447.45 g/mol. Its IUPAC name is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
PubChem CID66754533
Molecular FormulaC20H25N5O7
Molecular Weight447.45 g/mol
Exact Mass447.18
IUPAC Name(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
SMILESCOc1cc(OC)c(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c(OC)c1
InChIInChI=1S/C20H25N5O7/c1-29-10-4-12(30-2)11(13(5-10)31-3)6-21-18-15-19(23-8-22-18)25(9-24-15)20-17(28)16(27)14(7-26)32-20/h4-5,8-9,14,16-17,20,26-28H,6-7H2,1-3H3,(H,21,22,23)/t14-,16-,17-,20?/m1/s1
InChIKeyYPOMJLSUNZBHIC-FIALEDGQSA-N
XLogP0.08
TPSA153.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

(3S,4S,5R)-2-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399431
(2R,3R,4S,5R)-2-[6-[(2-hydroxy-3,6-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753993
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754342
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399418
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 87135818
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753752
(2R,3S,5R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267694
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399345
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 10407877
(3S,4S,5R)-2-[6-[(2-hydroxy-4-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399368
(3R,4S,5R)-2-[6-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754804

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol (CID 66754533) is (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol is COc1cc(OC)c(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c(OC)c1.
What is the InChIKey of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is YPOMJLSUNZBHIC-FIALEDGQSA-N. The full InChI is InChI=1S/C20H25N5O7/c1-29-10-4-12(30-2)11(13(5-10)31-3)6-21-18-15-19(23-8-22-18)25(9-24-15)20-17(28)16(27)14(7-26)32-20/h4-5,8-9,14,16-17,20,26-28H,6-7H2,1-3H3,(H,21,22,23)/t14-,16-,17-,20?/m1/s1.
What are the key properties of (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 447.45 g/mol, XLogP of 0.08, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 66754533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).