[(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate

C22H23N5O4S2 — CID 169004641

IUPAC[(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate
SMILESCCCCC#Cc1ncc2nc(-c3nccs3)n([C@@H]3SC[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIInChI=1S/C22H23N5O4S2/c1-4-5-6-7-8-17-24-11-15-19(26-17)27(20(25-15)21-23-9-10-32-21)22-18(31-14(3)29)16(12-33-22)30-13(2)28/h9-11,16,18,22H,4-6,12H2,1-3H3/t16-,18-,22-/m1/s1
InChIKeyOAKDWVAZYJPYNT-RADWXHQJSA-N
MW485.59 g/mol
LogP3.60
Rot. Bonds6

About [(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate

[(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate (PubChem CID 169004641) has the molecular formula C22H23N5O4S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is [(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate
PubChem CID169004641
Molecular FormulaC22H23N5O4S2
Molecular Weight485.59 g/mol
Exact Mass485.12
IUPAC Name[(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate
SMILESCCCCC#Cc1ncc2nc(-c3nccs3)n([C@@H]3SC[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIInChI=1S/C22H23N5O4S2/c1-4-5-6-7-8-17-24-11-15-19(26-17)27(20(25-15)21-23-9-10-32-21)22-18(31-14(3)29)16(12-33-22)30-13(2)28/h9-11,16,18,22H,4-6,12H2,1-3H3/t16-,18-,22-/m1/s1
InChIKeyOAKDWVAZYJPYNT-RADWXHQJSA-N
XLogP3.60
TPSA109.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate?
The IUPAC name of [(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate (CID 169004641) is [(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate is CCCCC#Cc1ncc2nc(-c3nccs3)n([C@@H]3SC[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1.
What is the InChIKey of [(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate?
The InChIKey is OAKDWVAZYJPYNT-RADWXHQJSA-N. The full InChI is InChI=1S/C22H23N5O4S2/c1-4-5-6-7-8-17-24-11-15-19(26-17)27(20(25-15)21-23-9-10-32-21)22-18(31-14(3)29)16(12-33-22)30-13(2)28/h9-11,16,18,22H,4-6,12H2,1-3H3/t16-,18-,22-/m1/s1.
What are the key properties of [(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate?
[(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate has a molecular weight of 485.59 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-4-acetyloxy-5-[2-hex-1-ynyl-8-(1,3-thiazol-2-yl)purin-9-yl]thiolan-3-yl] acetate is sourced from PubChem (CID 169004641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).