(2R,3R,4S,5R)-2-(6-amino-8-thiophen-3-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C14H15N5O4S — CID 66906731

IUPAC(2R,3R,4S,5R)-2-(6-amino-8-thiophen-3-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(-c1ccsc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H15N5O4S/c15-11-8-13(17-5-16-11)19(12(18-8)6-1-2-24-4-6)14-10(22)9(21)7(3-20)23-14/h1-2,4-5,7,9-10,14,20-22H,3H2,(H2,15,16,17)/t7-,9-,10-,14-/m1/s1
InChIKeyATIZXBHORHTCKU-AKAIJSEGSA-N
MW349.37 g/mol
LogP-0.25
Rot. Bonds3

About (2R,3R,4S,5R)-2-(6-amino-8-thiophen-3-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-amino-8-thiophen-3-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 66906731) has the molecular formula C14H15N5O4S and a molecular weight of 349.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-amino-8-thiophen-3-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-amino-8-thiophen-3-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID66906731
Molecular FormulaC14H15N5O4S
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC Name(2R,3R,4S,5R)-2-(6-amino-8-thiophen-3-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1nc(-c1ccsc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H15N5O4S/c15-11-8-13(17-5-16-11)19(12(18-8)6-1-2-24-4-6)14-10(22)9(21)7(3-20)23-14/h1-2,4-5,7,9-10,14,20-22H,3H2,(H2,15,16,17)/t7-,9-,10-,14-/m1/s1
InChIKeyATIZXBHORHTCKU-AKAIJSEGSA-N
XLogP-0.25
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-amino-8-thiophen-3-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-amino-8-thiophen-3-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 66906731) is (2R,3R,4S,5R)-2-(6-amino-8-thiophen-3-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-amino-8-thiophen-3-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-amino-8-thiophen-3-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(-c1ccsc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-amino-8-thiophen-3-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is ATIZXBHORHTCKU-AKAIJSEGSA-N. The full InChI is InChI=1S/C14H15N5O4S/c15-11-8-13(17-5-16-11)19(12(18-8)6-1-2-24-4-6)14-10(22)9(21)7(3-20)23-14/h1-2,4-5,7,9-10,14,20-22H,3H2,(H2,15,16,17)/t7-,9-,10-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-amino-8-thiophen-3-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-amino-8-thiophen-3-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 349.37 g/mol, XLogP of -0.25, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-amino-8-thiophen-3-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 66906731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).