1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol

C12H14N6O — CID 88538246

IUPAC1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol
SMILESC#CC1CN(Cn2cnc3c(N)ncnc32)CC1O
InChIInChI=1S/C12H14N6O/c1-2-8-3-17(4-9(8)19)7-18-6-16-10-11(13)14-5-15-12(10)18/h1,5-6,8-9,19H,3-4,7H2,(H2,13,14,15)
InChIKeyQFOONRZPKCDTRS-UHFFFAOYSA-N
MW258.28 g/mol
LogP-0.71
Rot. Bonds2

About 1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol

1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol (PubChem CID 88538246) has the molecular formula C12H14N6O and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol
PubChem CID88538246
Molecular FormulaC12H14N6O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC Name1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol
SMILESC#CC1CN(Cn2cnc3c(N)ncnc32)CC1O
InChIInChI=1S/C12H14N6O/c1-2-8-3-17(4-9(8)19)7-18-6-16-10-11(13)14-5-15-12(10)18/h1,5-6,8-9,19H,3-4,7H2,(H2,13,14,15)
InChIKeyQFOONRZPKCDTRS-UHFFFAOYSA-N
XLogP-0.71
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-pent-4-ynylpurin-6-amine
CID 91098853
9-(2-cyclopentylethyl)purin-6-amine
CID 123505932
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
2-[(6-aminopurin-9-yl)methyl]propane-1,2,3-triol
CID 14283773
(6-aminopurin-9-yl)methyl-trifluoroboranuide
CID 63703097
4-(6-aminopurin-9-yl)-2-methylbutan-2-ol
CID 79360393
(2R,3S,4S,5S)-2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11507438
9-[2-(azetidin-3-yl)ethyl]purin-6-amine
CID 107391226
(4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 146429677
9-[3-(4-methylpiperazin-1-yl)propyl]purin-6-amine
CID 62898747

Frequently Asked Questions

What is the IUPAC name of 1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol?
The IUPAC name of 1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol (CID 88538246) is 1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol.
What is the SMILES notation for 1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol?
The canonical SMILES for 1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol is C#CC1CN(Cn2cnc3c(N)ncnc32)CC1O.
What is the InChIKey of 1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol?
The InChIKey is QFOONRZPKCDTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O/c1-2-8-3-17(4-9(8)19)7-18-6-16-10-11(13)14-5-15-12(10)18/h1,5-6,8-9,19H,3-4,7H2,(H2,13,14,15).
What are the key properties of 1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol?
1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol has a molecular weight of 258.28 g/mol, XLogP of -0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-aminopurin-9-yl)methyl]-4-ethynylpyrrolidin-3-ol is sourced from PubChem (CID 88538246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).