(2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol

C19H23N7O8 — CID 139946348

IUPAC(2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC([C@@]2(n3cnc4c(Nc5ncccn5)ncnc43)O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H23N7O8/c27-4-8-11(29)13(31)15(33-8)19(14(32)12(30)9(5-28)34-19)26-7-24-10-16(22-6-23-17(10)26)25-18-20-2-1-3-21-18/h1-3,6-9,11-15,27-32H,4-5H2,(H,20,21,22,23,25)/t8-,9-,11-,12-,13-,14-,15?,19+/m1/s1
InChIKeyIKVRDRJDRRBGGC-OBBWIJHUSA-N
MW477.43 g/mol
LogP-3.39
Rot. Bonds6

About (2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol

(2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 139946348) has the molecular formula C19H23N7O8 and a molecular weight of 477.43 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID139946348
Molecular FormulaC19H23N7O8
Molecular Weight477.43 g/mol
Exact Mass477.16
IUPAC Name(2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1OC([C@@]2(n3cnc4c(Nc5ncccn5)ncnc43)O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H23N7O8/c27-4-8-11(29)13(31)15(33-8)19(14(32)12(30)9(5-28)34-19)26-7-24-10-16(22-6-23-17(10)26)25-18-20-2-1-3-21-18/h1-3,6-9,11-15,27-32H,4-5H2,(H,20,21,22,23,25)/t8-,9-,11-,12-,13-,14-,15?,19+/m1/s1
InChIKeyIKVRDRJDRRBGGC-OBBWIJHUSA-N
XLogP-3.39
TPSA221.25 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500477.43
LogP ≤ 5-3.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze (2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol with MolForge

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Related Compounds

(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67336809
(2R,3R,4R,5R)-2-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxane-3,4,5-triol
CID 139896147
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5R)-2-benzyl-2-[6-(hydroxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141398371
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70017410
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,5R)-2-(hydroxymethyl)-5-[6-[(pyridin-2-yldisulfanyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 59977713
N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-2-yl]formamide
CID 175705438
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70499588
(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-(4-hydroxyanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141300338

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol (CID 139946348) is (2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol is OC[C@H]1OC([C@@]2(n3cnc4c(Nc5ncccn5)ncnc43)O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is IKVRDRJDRRBGGC-OBBWIJHUSA-N. The full InChI is InChI=1S/C19H23N7O8/c27-4-8-11(29)13(31)15(33-8)19(14(32)12(30)9(5-28)34-19)26-7-24-10-16(22-6-23-17(10)26)25-18-20-2-1-3-21-18/h1-3,6-9,11-15,27-32H,4-5H2,(H,20,21,22,23,25)/t8-,9-,11-,12-,13-,14-,15?,19+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol?
(2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 477.43 g/mol, XLogP of -3.39, 6 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-2-[6-(pyrimidin-2-ylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 139946348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).