[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol

C17H17N5O3S2 — CID 3011908

IUPAC[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](OC2Sc3ccccc3S2)[C@@H](CO)O1
InChIInChI=1S/C17H17N5O3S2/c18-15-14-16(20-7-19-15)22(8-21-14)13-5-9(10(6-23)24-13)25-17-26-11-3-1-2-4-12(11)27-17/h1-4,7-10,13,17,23H,5-6H2,(H2,18,19,20)/t9-,10+,13+/m0/s1
InChIKeyGAEDELLTPZWITI-OPQQBVKSSA-N
MW403.49 g/mol
LogP2.26
Rot. Bonds4

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol (PubChem CID 3011908) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol
PubChem CID3011908
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Name[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](OC2Sc3ccccc3S2)[C@@H](CO)O1
InChIInChI=1S/C17H17N5O3S2/c18-15-14-16(20-7-19-15)22(8-21-14)13-5-9(10(6-23)24-13)25-17-26-11-3-1-2-4-12(11)27-17/h1-4,7-10,13,17,23H,5-6H2,(H2,18,19,20)/t9-,10+,13+/m0/s1
InChIKeyGAEDELLTPZWITI-OPQQBVKSSA-N
XLogP2.26
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonamidous acid
CID 22875104
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] N-[(E)-benzylideneamino]carbamate
CID 10572883
[5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol
CID 85146722
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 88525855
(2R,3S,4S,6R)-6-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 21139829
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] prop-2-enoate
CID 10402813
(2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 143417477
(3S,5R,7S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 173496028

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol?
The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol (CID 3011908) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol.
What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol?
The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol is Nc1ncnc2c1ncn2[C@H]1C[C@H](OC2Sc3ccccc3S2)[C@@H](CO)O1.
What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol?
The InChIKey is GAEDELLTPZWITI-OPQQBVKSSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c18-15-14-16(20-7-19-15)22(8-21-14)13-5-9(10(6-23)24-13)25-17-26-11-3-1-2-4-12(11)27-17/h1-4,7-10,13,17,23H,5-6H2,(H2,18,19,20)/t9-,10+,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol?
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol has a molecular weight of 403.49 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-(1,3-benzodithiol-2-yloxy)oxolan-2-yl]methanol is sourced from PubChem (CID 3011908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).