(3S,4R,5S)-2-[6-amino-2-(2-thiophen-2-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H19N5O5S — CID 46874346

IUPAC(3S,4R,5S)-2-[6-amino-2-(2-thiophen-2-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(OCCc2cccs2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19N5O5S/c17-13-10-14(20-16(19-13)25-4-3-8-2-1-5-27-8)21(7-18-10)15-12(24)11(23)9(6-22)26-15/h1-2,5,7,9,11-12,15,22-24H,3-4,6H2,(H2,17,19,20)/t9-,11-,12-,15?/m0/s1
InChIKeyBVOKQKZIUWGDTK-PHOHYCPASA-N
MW393.43 g/mol
LogP-0.30
Rot. Bonds6

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

(3S,4R,5S)-2-[6-amino-2-(2-thiophen-2-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46874346) has the molecular formula C16H19N5O5S and a molecular weight of 393.43 g/mol. Its IUPAC name is (3S,4R,5S)-2-[6-amino-2-(2-thiophen-2-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-2-[6-amino-2-(2-thiophen-2-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46874346
Molecular FormulaC16H19N5O5S
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name(3S,4R,5S)-2-[6-amino-2-(2-thiophen-2-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1nc(OCCc2cccs2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H19N5O5S/c17-13-10-14(20-16(19-13)25-4-3-8-2-1-5-27-8)21(7-18-10)15-12(24)11(23)9(6-22)26-15/h1-2,5,7,9,11-12,15,22-24H,3-4,6H2,(H2,17,19,20)/t9-,11-,12-,15?/m0/s1
InChIKeyBVOKQKZIUWGDTK-PHOHYCPASA-N
XLogP-0.30
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-2-[6-amino-2-(2-thiophen-2-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3S,4R,5S)-2-[6-amino-2-(2-thiophen-2-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46874346) is (3S,4R,5S)-2-[6-amino-2-(2-thiophen-2-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-2-[6-amino-2-(2-thiophen-2-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3S,4R,5S)-2-[6-amino-2-(2-thiophen-2-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(OCCc2cccs2)nc2c1ncn2C1O[C@@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5S)-2-[6-amino-2-(2-thiophen-2-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BVOKQKZIUWGDTK-PHOHYCPASA-N. The full InChI is InChI=1S/C16H19N5O5S/c17-13-10-14(20-16(19-13)25-4-3-8-2-1-5-27-8)21(7-18-10)15-12(24)11(23)9(6-22)26-15/h1-2,5,7,9,11-12,15,22-24H,3-4,6H2,(H2,17,19,20)/t9-,11-,12-,15?/m0/s1.
What are the key properties of (3S,4R,5S)-2-[6-amino-2-(2-thiophen-2-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3S,4R,5S)-2-[6-amino-2-(2-thiophen-2-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 393.43 g/mol, XLogP of -0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-2-[6-amino-2-(2-thiophen-2-ylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46874346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).