2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid

C20H19ClN4O4 — CID 171058711

IUPAC2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid
SMILESCCC#Cc1nc(Cl)c2nc(-c3ccc(C)o3)n([C@@H]3OCC[C@@H]3CC(=O)O)c2n1
InChIInChI=1S/C20H19ClN4O4/c1-3-4-5-14-22-17(21)16-19(23-14)25(18(24-16)13-7-6-11(2)29-13)20-12(8-9-28-20)10-15(26)27/h6-7,12,20H,3,8-10H2,1-2H3,(H,26,27)/t12-,20-/m1/s1
InChIKeyFBRXFZLQYZXYOT-MPBGBICISA-N
MW414.85 g/mol
LogP3.82
Rot. Bonds4

About 2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid

2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid (PubChem CID 171058711) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid
PubChem CID171058711
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid
SMILESCCC#Cc1nc(Cl)c2nc(-c3ccc(C)o3)n([C@@H]3OCC[C@@H]3CC(=O)O)c2n1
InChIInChI=1S/C20H19ClN4O4/c1-3-4-5-14-22-17(21)16-19(23-14)25(18(24-16)13-7-6-11(2)29-13)20-12(8-9-28-20)10-15(26)27/h6-7,12,20H,3,8-10H2,1-2H3,(H,26,27)/t12-,20-/m1/s1
InChIKeyFBRXFZLQYZXYOT-MPBGBICISA-N
XLogP3.82
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid?
The IUPAC name of 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) is 2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid is CCC#Cc1nc(Cl)c2nc(-c3ccc(C)o3)n([C@@H]3OCC[C@@H]3CC(=O)O)c2n1.
What is the InChIKey of 2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid?
The InChIKey is FBRXFZLQYZXYOT-MPBGBICISA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-3-4-5-14-22-17(21)16-19(23-14)25(18(24-16)13-7-6-11(2)29-13)20-12(8-9-28-20)10-15(26)27/h6-7,12,20H,3,8-10H2,1-2H3,(H,26,27)/t12-,20-/m1/s1.
What are the key properties of 2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid?
2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid has a molecular weight of 414.85 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-2-[2-but-1-ynyl-6-chloro-8-(5-methylfuran-2-yl)purin-9-yl]oxolan-3-yl]acetic acid is sourced from PubChem (CID 171058711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).