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

C19H23N5O7 — CID 66753752

IUPAC(3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c(OC)cc1O
InChIInChI=1S/C19H23N5O7/c1-29-11-4-10(26)12(30-2)3-9(11)5-20-17-14-18(22-7-21-17)24(8-23-14)19-16(28)15(27)13(6-25)31-19/h3-4,7-8,13,15-16,19,25-28H,5-6H2,1-2H3,(H,20,21,22)/t13-,15-,16-,19?/m1/s1
InChIKeyOXDDKSNCVAUXDY-XAUNWSGPSA-N
MW433.42 g/mol
LogP-0.23
Rot. Bonds7

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

(3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 66753752) has the molecular formula C19H23N5O7 and a molecular weight of 433.42 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID66753752
Molecular FormulaC19H23N5O7
Molecular Weight433.42 g/mol
Exact Mass433.16
IUPAC Name(3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c(OC)cc1O
InChIInChI=1S/C19H23N5O7/c1-29-11-4-10(26)12(30-2)3-9(11)5-20-17-14-18(22-7-21-17)24(8-23-14)19-16(28)15(27)13(6-25)31-19/h3-4,7-8,13,15-16,19,25-28H,5-6H2,1-2H3,(H,20,21,22)/t13-,15-,16-,19?/m1/s1
InChIKeyOXDDKSNCVAUXDY-XAUNWSGPSA-N
XLogP-0.23
TPSA164.24 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.42
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754342
(3S,4S,5R)-2-[6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399431
(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)-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
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754533
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(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,5R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267694
(3S,4S,5R)-2-[6-[(5-fluoro-2-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399438

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 66753752) is (3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1cc(CNc2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)c(OC)cc1O.
What is the InChIKey of (3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is OXDDKSNCVAUXDY-XAUNWSGPSA-N. The full InChI is InChI=1S/C19H23N5O7/c1-29-11-4-10(26)12(30-2)3-9(11)5-20-17-14-18(22-7-21-17)24(8-23-14)19-16(28)15(27)13(6-25)31-19/h3-4,7-8,13,15-16,19,25-28H,5-6H2,1-2H3,(H,20,21,22)/t13-,15-,16-,19?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 433.42 g/mol, XLogP of -0.23, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 66753752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).