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

C21H21ClN4O4 — CID 171058727

IUPAC2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid
SMILESCCCC#Cc1nc(Cl)c2nc(-c3ccc(C)o3)n([C@@H]3OCC[C@@H]3CC(=O)O)c2n1
InChIInChI=1S/C21H21ClN4O4/c1-3-4-5-6-15-23-18(22)17-20(24-15)26(19(25-17)14-8-7-12(2)30-14)21-13(9-10-29-21)11-16(27)28/h7-8,13,21H,3-4,9-11H2,1-2H3,(H,27,28)/t13-,21-/m1/s1
InChIKeyRJHSQNBKZFGTNW-LRTDBIEQSA-N
MW428.88 g/mol
LogP4.21
Rot. Bonds5

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

2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid (PubChem CID 171058727) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is 2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid
PubChem CID171058727
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid
SMILESCCCC#Cc1nc(Cl)c2nc(-c3ccc(C)o3)n([C@@H]3OCC[C@@H]3CC(=O)O)c2n1
InChIInChI=1S/C21H21ClN4O4/c1-3-4-5-6-15-23-18(22)17-20(24-15)26(19(25-17)14-8-7-12(2)30-14)21-13(9-10-29-21)11-16(27)28/h7-8,13,21H,3-4,9-11H2,1-2H3,(H,27,28)/t13-,21-/m1/s1
InChIKeyRJHSQNBKZFGTNW-LRTDBIEQSA-N
XLogP4.21
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.21
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-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid?
The IUPAC name of 2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid (CID 171058727) is 2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid is CCCC#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-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid?
The InChIKey is RJHSQNBKZFGTNW-LRTDBIEQSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-3-4-5-6-15-23-18(22)17-20(24-15)26(19(25-17)14-8-7-12(2)30-14)21-13(9-10-29-21)11-16(27)28/h7-8,13,21H,3-4,9-11H2,1-2H3,(H,27,28)/t13-,21-/m1/s1.
What are the key properties of 2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid?
2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid has a molecular weight of 428.88 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-2-[6-chloro-8-(5-methylfuran-2-yl)-2-pent-1-ynylpurin-9-yl]oxolan-3-yl]acetic acid is sourced from PubChem (CID 171058727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).