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

C23H24ClN5O5 — CID 169004599

IUPAC[(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate
SMILESCCCCC#Cc1nc(Cl)c2nc(-c3ccc[nH]3)n([C@@H]3OC[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIInChI=1S/C23H24ClN5O5/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(34-14(3)31)16(12-32-23)33-13(2)30/h8-9,11,16,19,23,25H,4-6,12H2,1-3H3/t16-,19-,23-/m1/s1
InChIKeyOYVPRQAHXQIHJL-ZDWFVDTJSA-N
MW485.93 g/mol
LogP3.41
Rot. Bonds6

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

[(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate (PubChem CID 169004599) has the molecular formula C23H24ClN5O5 and a molecular weight of 485.93 g/mol. Its IUPAC name is [(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate
PubChem CID169004599
Molecular FormulaC23H24ClN5O5
Molecular Weight485.93 g/mol
Exact Mass485.15
IUPAC Name[(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate
SMILESCCCCC#Cc1nc(Cl)c2nc(-c3ccc[nH]3)n([C@@H]3OC[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIInChI=1S/C23H24ClN5O5/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(34-14(3)31)16(12-32-23)33-13(2)30/h8-9,11,16,19,23,25H,4-6,12H2,1-3H3/t16-,19-,23-/m1/s1
InChIKeyOYVPRQAHXQIHJL-ZDWFVDTJSA-N
XLogP3.41
TPSA121.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 53.41
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'}

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Related Compounds

[(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
[(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
[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,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
(2R,3R,4R)-2-(6-chloro-2-hex-1-ynylpurin-9-yl)oxolane-3,4-diol
CID 56945513
2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid
CID 171058727
2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid
CID 171058711
[6-chloro-2-hex-1-ynyl-8-(1,3-thiazol-5-yl)purin-9-yl] 2,2-dimethylbutanoate
CID 175489363

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate?
The IUPAC name of [(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) is [(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate is CCCCC#Cc1nc(Cl)c2nc(-c3ccc[nH]3)n([C@@H]3OC[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1.
What is the InChIKey of [(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate?
The InChIKey is OYVPRQAHXQIHJL-ZDWFVDTJSA-N. The full InChI is InChI=1S/C23H24ClN5O5/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(34-14(3)31)16(12-32-23)33-13(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 [(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate?
[(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate has a molecular weight of 485.93 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4-acetyloxy-5-[6-chloro-2-hex-1-ynyl-8-(1H-pyrrol-2-yl)purin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 169004599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).