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

C17H19N5O6 — CID 66754186

IUPAC(3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NCc4cc(O)cc(O)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19N5O6/c23-5-11-13(26)14(27)17(28-11)22-7-21-12-15(19-6-20-16(12)22)18-4-8-1-9(24)3-10(25)2-8/h1-3,6-7,11,13-14,17,23-27H,4-5H2,(H,18,19,20)/t11-,13-,14-,17?/m1/s1
InChIKeyZHUYUZZCXLYDKG-IKYDMHQPSA-N
MW389.37 g/mol
LogP-0.54
Rot. Bonds5

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

(3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 66754186) has the molecular formula C17H19N5O6 and a molecular weight of 389.37 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID66754186
Molecular FormulaC17H19N5O6
Molecular Weight389.37 g/mol
Exact Mass389.13
IUPAC Name(3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2cnc3c(NCc4cc(O)cc(O)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19N5O6/c23-5-11-13(26)14(27)17(28-11)22-7-21-12-15(19-6-20-16(12)22)18-4-8-1-9(24)3-10(25)2-8/h1-3,6-7,11,13-14,17,23-27H,4-5H2,(H,18,19,20)/t11-,13-,14-,17?/m1/s1
InChIKeyZHUYUZZCXLYDKG-IKYDMHQPSA-N
XLogP-0.54
TPSA166.01 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500389.37
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[(3-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 169447226
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
(3R,4S,5R)-2-[6-[(3,5-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753788
(3R,4S,5R)-2-[6-[(3,5-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46877127
(3S,4S,5R)-2-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399382
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(thiophen-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 86676862
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121397961
(3R,4S,5R)-2-[6-[(3-bromo-4-hydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66755001
(2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397952
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-(1H-pyrrol-3-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 71267822

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 66754186) is (3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(n2cnc3c(NCc4cc(O)cc(O)c4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ZHUYUZZCXLYDKG-IKYDMHQPSA-N. The full InChI is InChI=1S/C17H19N5O6/c23-5-11-13(26)14(27)17(28-11)22-7-21-12-15(19-6-20-16(12)22)18-4-8-1-9(24)3-10(25)2-8/h1-3,6-7,11,13-14,17,23-27H,4-5H2,(H,18,19,20)/t11-,13-,14-,17?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 389.37 g/mol, XLogP of -0.54, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[6-[(3,5-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 66754186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).