(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol

C17H17N5O4S2 — CID 3011920

IUPAC(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC1Sc2ccccc2S1
InChIInChI=1S/C17H17N5O4S2/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(12(24)8(5-23)25-16)26-17-27-9-3-1-2-4-10(9)28-17/h1-4,6-8,12-13,16-17,23-24H,5H2,(H2,18,19,20)/t8-,12-,13-,16-/m1/s1
InChIKeyZJCAWVWSYKXRGX-KWDXPJCYSA-N
MW419.49 g/mol
LogP1.23
Rot. Bonds4

About (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 3011920) has the molecular formula C17H17N5O4S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID3011920
Molecular FormulaC17H17N5O4S2
Molecular Weight419.49 g/mol
Exact Mass419.07
IUPAC Name(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC1Sc2ccccc2S1
InChIInChI=1S/C17H17N5O4S2/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(12(24)8(5-23)25-16)26-17-27-9-3-1-2-4-10(9)28-17/h1-4,6-8,12-13,16-17,23-24H,5H2,(H2,18,19,20)/t8-,12-,13-,16-/m1/s1
InChIKeyZJCAWVWSYKXRGX-KWDXPJCYSA-N
XLogP1.23
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol (CID 3011920) is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OC1Sc2ccccc2S1.
What is the InChIKey of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is ZJCAWVWSYKXRGX-KWDXPJCYSA-N. The full InChI is InChI=1S/C17H17N5O4S2/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(12(24)8(5-23)25-16)26-17-27-9-3-1-2-4-10(9)28-17/h1-4,6-8,12-13,16-17,23-24H,5H2,(H2,18,19,20)/t8-,12-,13-,16-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 419.49 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(1,3-benzodithiol-2-yloxy)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 3011920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).