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

C19H20FN5O6S — CID 175100779

IUPACmethyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@H](n2c(=O)n(Cc3ccsc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C19H20FN5O6S/c1-9(26)30-15-14(20)12(5-13(27)29-2)31-17(15)25-16-11(6-22-18(21)23-16)24(19(25)28)7-10-3-4-32-8-10/h3-4,6,8,12,14-15,17H,5,7H2,1-2H3,(H2,21,22,23)/t12-,14-,15-,17-/m1/s1
InChIKeyMVZZXACSJSSKEV-DNNBLBMLSA-N
MW465.46 g/mol
LogP1.02
Rot. Bonds6

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

methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate (PubChem CID 175100779) has the molecular formula C19H20FN5O6S and a molecular weight of 465.46 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate
PubChem CID175100779
Molecular FormulaC19H20FN5O6S
Molecular Weight465.46 g/mol
Exact Mass465.11
IUPAC Namemethyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@H](n2c(=O)n(Cc3ccsc3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C19H20FN5O6S/c1-9(26)30-15-14(20)12(5-13(27)29-2)31-17(15)25-16-11(6-22-18(21)23-16)24(19(25)28)7-10-3-4-32-8-10/h3-4,6,8,12,14-15,17H,5,7H2,1-2H3,(H2,21,22,23)/t12-,14-,15-,17-/m1/s1
InChIKeyMVZZXACSJSSKEV-DNNBLBMLSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate (CID 175100779) is methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate is COC(=O)C[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 methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate?
The InChIKey is MVZZXACSJSSKEV-DNNBLBMLSA-N. The full InChI is InChI=1S/C19H20FN5O6S/c1-9(26)30-15-14(20)12(5-13(27)29-2)31-17(15)25-16-11(6-22-18(21)23-16)24(19(25)28)7-10-3-4-32-8-10/h3-4,6,8,12,14-15,17H,5,7H2,1-2H3,(H2,21,22,23)/t12-,14-,15-,17-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate?
methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate has a molecular weight of 465.46 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate is sourced from PubChem (CID 175100779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).