[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate

C21H21ClN4O4 — CID 169004568

IUPAC[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate
SMILESCCCC#Cc1nc(Cl)c2nc(-c3ccc(C)o3)n([C@@H]3OCC[C@H]3OC(C)=O)c2n1
InChIInChI=1S/C21H21ClN4O4/c1-4-5-6-7-16-23-18(22)17-20(24-16)26(19(25-17)14-9-8-12(2)29-14)21-15(10-11-28-21)30-13(3)27/h8-9,15,21H,4-5,10-11H2,1-3H3/t15-,21-/m1/s1
InChIKeyRWTQEEQFAVVOLC-QVKFZJNVSA-N
MW428.88 g/mol
LogP4.05
Rot. Bonds4

About [(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate

[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate (PubChem CID 169004568) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is [(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate
PubChem CID169004568
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate
SMILESCCCC#Cc1nc(Cl)c2nc(-c3ccc(C)o3)n([C@@H]3OCC[C@H]3OC(C)=O)c2n1
InChIInChI=1S/C21H21ClN4O4/c1-4-5-6-7-16-23-18(22)17-20(24-16)26(19(25-17)14-9-8-12(2)29-14)21-15(10-11-28-21)30-13(3)27/h8-9,15,21H,4-5,10-11H2,1-3H3/t15-,21-/m1/s1
InChIKeyRWTQEEQFAVVOLC-QVKFZJNVSA-N
XLogP4.05
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid
CID 171058727
[(2R,3R)-2-[6-chloro-8-(furan-2-yl)-2-non-1-ynylpurin-9-yl]oxolan-3-yl] acetate
CID 169004571
[2-[6-chloro-2-hex-1-ynyl-8-(6-methoxy-2-pyridinyl)purin-9-yl]oxolan-3-yl] acetate
CID 174205698
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
[(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-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-dec-1-ynyl-8-thiophen-2-ylpurin-9-yl)oxolan-3-yl] acetate
CID 169004573
[(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
(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
[2-(2-amino-6-methoxy-8-oxo-7-propylpurin-9-yl)oxolan-3-yl] acetate
CID 175808743
[2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate
CID 175808764

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate (CID 169004568) is [(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate is CCCC#Cc1nc(Cl)c2nc(-c3ccc(C)o3)n([C@@H]3OCC[C@H]3OC(C)=O)c2n1.
What is the InChIKey of [(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate?
The InChIKey is RWTQEEQFAVVOLC-QVKFZJNVSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-4-5-6-7-16-23-18(22)17-20(24-16)26(19(25-17)14-9-8-12(2)29-14)21-15(10-11-28-21)30-13(3)27/h8-9,15,21H,4-5,10-11H2,1-3H3/t15-,21-/m1/s1.
What are the key properties of [(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate?
[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate has a molecular weight of 428.88 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 169004568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).