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

C20H25N5O8 — CID 121399418

IUPAC(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
SMILESCOc1cc(O)c(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(OC)c1OC
InChIInChI=1S/C20H25N5O8/c1-30-11-4-10(27)9(16(31-2)17(11)32-3)5-21-18-13-19(23-7-22-18)25(8-24-13)20-15(29)14(28)12(6-26)33-20/h4,7-8,12,14-15,20,26-29H,5-6H2,1-3H3,(H,21,22,23)/t12-,14-,15+,20?/m1/s1
InChIKeyVJTBJCOCDUPEFW-FVPFLUASSA-N
MW463.45 g/mol
LogP-0.22
Rot. Bonds8

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

(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 121399418) has the molecular formula C20H25N5O8 and a molecular weight of 463.45 g/mol. Its IUPAC name is (2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
PubChem CID121399418
Molecular FormulaC20H25N5O8
Molecular Weight463.45 g/mol
Exact Mass463.17
IUPAC Name(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
SMILESCOc1cc(O)c(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(OC)c1OC
InChIInChI=1S/C20H25N5O8/c1-30-11-4-10(27)9(16(31-2)17(11)32-3)5-21-18-13-19(23-7-22-18)25(8-24-13)20-15(29)14(28)12(6-26)33-20/h4,7-8,12,14-15,20,26-29H,5-6H2,1-3H3,(H,21,22,23)/t12-,14-,15+,20?/m1/s1
InChIKeyVJTBJCOCDUPEFW-FVPFLUASSA-N
XLogP-0.22
TPSA173.47 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 87135818
(3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753752
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754533
(2R,3R,4S,5R)-2-[6-[(2-hydroxy-3,6-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753993
[3-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]-4-hydroxy-2-methoxyphenyl] dihydrogen phosphate
CID 118202284
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754342
(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
(3S,4S,5R)-2-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399431
(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,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol (CID 121399418) is (2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol is COc1cc(O)c(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(OC)c1OC.
What is the InChIKey of (2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is VJTBJCOCDUPEFW-FVPFLUASSA-N. The full InChI is InChI=1S/C20H25N5O8/c1-30-11-4-10(27)9(16(31-2)17(11)32-3)5-21-18-13-19(23-7-22-18)25(8-24-13)20-15(29)14(28)12(6-26)33-20/h4,7-8,12,14-15,20,26-29H,5-6H2,1-3H3,(H,21,22,23)/t12-,14-,15+,20?/m1/s1.
What are the key properties of (2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 463.45 g/mol, XLogP of -0.22, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 121399418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).