(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]purin-9-yl]oxolane-3,4-diol

C23H25N5O6 — CID 13118187

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCC(O)COc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H25N5O6/c29-9-17-19(31)20(32)23(34-17)28-12-27-18-21(25-11-26-22(18)28)24-8-14(30)10-33-16-7-3-5-13-4-1-2-6-15(13)16/h1-7,11-12,14,17,19-20,23,29-32H,8-10H2,(H,24,25,26)/t14?,17-,19-,20-,23-/m1/s1
InChIKeyDIWZLEHFHZUKRM-RTIGDOJFSA-N
MW467.48 g/mol
LogP0.44
Rot. Bonds8

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 13118187) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]purin-9-yl]oxolane-3,4-diol
PubChem CID13118187
Molecular FormulaC23H25N5O6
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCC(O)COc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H25N5O6/c29-9-17-19(31)20(32)23(34-17)28-12-27-18-21(25-11-26-22(18)28)24-8-14(30)10-33-16-7-3-5-13-4-1-2-6-15(13)16/h1-7,11-12,14,17,19-20,23,29-32H,8-10H2,(H,24,25,26)/t14?,17-,19-,20-,23-/m1/s1
InChIKeyDIWZLEHFHZUKRM-RTIGDOJFSA-N
XLogP0.44
TPSA155.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol
CID 131713010
(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
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 89211978
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 127030291
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 23846568
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(2R,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711
(2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70419604

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]purin-9-yl]oxolane-3,4-diol (CID 13118187) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCC(O)COc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is DIWZLEHFHZUKRM-RTIGDOJFSA-N. The full InChI is InChI=1S/C23H25N5O6/c29-9-17-19(31)20(32)23(34-17)28-12-27-18-21(25-11-26-22(18)28)24-8-14(30)10-33-16-7-3-5-13-4-1-2-6-15(13)16/h1-7,11-12,14,17,19-20,23,29-32H,8-10H2,(H,24,25,26)/t14?,17-,19-,20-,23-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 467.48 g/mol, XLogP of 0.44, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 13118187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).