[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl] propanoate

C19H20FN5O6S — CID 175100780

IUPAC[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl] propanoate
SMILESCCC(=O)O[C@H]1O[C@@H](n2c(=O)n(Cc3ccsc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C19H20FN5O6S/c1-3-12(27)30-17-13(20)14(29-9(2)26)16(31-17)25-15-11(6-22-18(21)23-15)24(19(25)28)7-10-4-5-32-8-10/h4-6,8,13-14,16-17H,3,7H2,1-2H3,(H2,21,22,23)/t13-,14-,16-,17+/m1/s1
InChIKeyQTSVSRPLIDOGHV-SRABZTEZSA-N
MW465.46 g/mol
LogP1.36
Rot. Bonds6

About [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl] propanoate

[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl] propanoate (PubChem CID 175100780) has the molecular formula C19H20FN5O6S and a molecular weight of 465.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl] propanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl] propanoate
PubChem CID175100780
Molecular FormulaC19H20FN5O6S
Molecular Weight465.46 g/mol
Exact Mass465.11
IUPAC Name[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl] propanoate
SMILESCCC(=O)O[C@H]1O[C@@H](n2c(=O)n(Cc3ccsc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C19H20FN5O6S/c1-3-12(27)30-17-13(20)14(29-9(2)26)16(31-17)25-15-11(6-22-18(21)23-15)24(19(25)28)7-10-4-5-32-8-10/h4-6,8,13-14,16-17H,3,7H2,1-2H3,(H2,21,22,23)/t13-,14-,16-,17+/m1/s1
InChIKeyQTSVSRPLIDOGHV-SRABZTEZSA-N
XLogP1.36
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl] propanoate?
The IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl] propanoate (CID 175100780) is [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl] propanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl] propanoate?
The canonical SMILES for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl] propanoate is CCC(=O)O[C@H]1O[C@@H](n2c(=O)n(Cc3ccsc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1F.
What is the InChIKey of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl] propanoate?
The InChIKey is QTSVSRPLIDOGHV-SRABZTEZSA-N. The full InChI is InChI=1S/C19H20FN5O6S/c1-3-12(27)30-17-13(20)14(29-9(2)26)16(31-17)25-15-11(6-22-18(21)23-15)24(19(25)28)7-10-4-5-32-8-10/h4-6,8,13-14,16-17H,3,7H2,1-2H3,(H2,21,22,23)/t13-,14-,16-,17+/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl] propanoate?
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl] propanoate has a molecular weight of 465.46 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl] propanoate is sourced from PubChem (CID 175100780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).