[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate

C16H20N6O3 — CID 71605071

IUPAC[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate
SMILESNc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CO)C3)c2n1
InChIInChI=1S/C16H20N6O3/c17-16-20-14(19-10-2-3-10)13-15(21-16)22(8-18-13)11-4-1-9(5-11)7-25-12(24)6-23/h1,4,8-11,23H,2-3,5-7H2,(H3,17,19,20,21)/t9-,11+/m1/s1
InChIKeyZBBZROWQLKCFQK-KOLCDFICSA-N
MW344.38 g/mol
LogP0.64
Rot. Bonds6

About [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate

[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate (PubChem CID 71605071) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate.

Molecular Properties

Compound Name[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate
PubChem CID71605071
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate
SMILESNc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CO)C3)c2n1
InChIInChI=1S/C16H20N6O3/c17-16-20-14(19-10-2-3-10)13-15(21-16)22(8-18-13)11-4-1-9(5-11)7-25-12(24)6-23/h1,4,8-11,23H,2-3,5-7H2,(H3,17,19,20,21)/t9-,11+/m1/s1
InChIKeyZBBZROWQLKCFQK-KOLCDFICSA-N
XLogP0.64
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate?
The IUPAC name of [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate (CID 71605071) is [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate.
What is the SMILES notation for [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate?
The canonical SMILES for [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate is Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COC(=O)CO)C3)c2n1.
What is the InChIKey of [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate?
The InChIKey is ZBBZROWQLKCFQK-KOLCDFICSA-N. The full InChI is InChI=1S/C16H20N6O3/c17-16-20-14(19-10-2-3-10)13-15(21-16)22(8-18-13)11-4-1-9(5-11)7-25-12(24)6-23/h1,4,8-11,23H,2-3,5-7H2,(H3,17,19,20,21)/t9-,11+/m1/s1.
What are the key properties of [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate?
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate has a molecular weight of 344.38 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methyl 2-hydroxyacetate is sourced from PubChem (CID 71605071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).