[(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate

C23H24ClN5O4S — CID 169004456

IUPAC[(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate
SMILESCCCCC#Cc1nc(Cl)c2nc(-c3ccc[nH]3)n([C@@H]3SC[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIInChI=1S/C23H24ClN5O4S/c1-4-5-6-7-10-17-26-20(24)18-22(27-17)29(21(28-18)15-9-8-11-25-15)23-19(33-14(3)31)16(12-34-23)32-13(2)30/h8-9,11,16,19,23,25H,4-6,12H2,1-3H3/t16-,19-,23-/m1/s1
InChIKeyKAIHWGFCFUPFCR-ZDWFVDTJSA-N
MW502.00 g/mol
LogP4.13
Rot. Bonds6

About [(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate

[(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate (PubChem CID 169004456) has the molecular formula C23H24ClN5O4S and a molecular weight of 502.00 g/mol. Its IUPAC name is [(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate
PubChem CID169004456
Molecular FormulaC23H24ClN5O4S
Molecular Weight502.00 g/mol
Exact Mass501.12
IUPAC Name[(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate
SMILESCCCCC#Cc1nc(Cl)c2nc(-c3ccc[nH]3)n([C@@H]3SC[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIInChI=1S/C23H24ClN5O4S/c1-4-5-6-7-10-17-26-20(24)18-22(27-17)29(21(28-18)15-9-8-11-25-15)23-19(33-14(3)31)16(12-34-23)32-13(2)30/h8-9,11,16,19,23,25H,4-6,12H2,1-3H3/t16-,19-,23-/m1/s1
InChIKeyKAIHWGFCFUPFCR-ZDWFVDTJSA-N
XLogP4.13
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.00
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate
CID 169004599
[(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate
CID 169004432
[(3R,4R,5R)-4-acetyloxy-5-(6-chloro-2-dec-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate
CID 169004573
[(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
[2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate
CID 174205698
[(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate
CID 169004571
[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate
CID 169004568
(2R,3R,4S)-2-(6-amino-2-hex-1-ynyl-8-pyrimidin-2-ylpurin-9-yl)thiolane-3,4-diol
CID 169004616
(2R,3R,4R)-2-(6-chloro-2-hex-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolane-3,4-diol
CID 174158598
(2R,3R,4R)-2-[8-(1,3-benzothiazol-2-yl)-6-chloro-2-hex-1-ynylpurin-9-yl]oxolane-3,4-diol
CID 174158596
[6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate
CID 175489363
(2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol
CID 56945513

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate?
The IUPAC name of [(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate (CID 169004456) is [(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate is CCCCC#Cc1nc(Cl)c2nc(-c3ccc[nH]3)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-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate?
The InChIKey is KAIHWGFCFUPFCR-ZDWFVDTJSA-N. The full InChI is InChI=1S/C23H24ClN5O4S/c1-4-5-6-7-10-17-26-20(24)18-22(27-17)29(21(28-18)15-9-8-11-25-15)23-19(33-14(3)31)16(12-34-23)32-13(2)30/h8-9,11,16,19,23,25H,4-6,12H2,1-3H3/t16-,19-,23-/m1/s1.
What are the key properties of [(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate?
[(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate has a molecular weight of 502.00 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]thiolan-3-yl] acetate is sourced from PubChem (CID 169004456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).