[(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol

C12H14N6O2 — CID 56967780

IUPAC[(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol
SMILESNc1nc(N2CC2)c2ncn([C@H]3C=C[C@@H](CO)O3)c2n1
InChIInChI=1S/C12H14N6O2/c13-12-15-10(17-3-4-17)9-11(16-12)18(6-14-9)8-2-1-7(5-19)20-8/h1-2,6-8,19H,3-5H2,(H2,13,15,16)/t7-,8+/m0/s1
InChIKeyOKHCZLWXKDBOMS-JGVFFNPUSA-N
MW274.28 g/mol
LogP-0.33
Rot. Bonds3

About [(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol

[(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol (PubChem CID 56967780) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is [(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol
PubChem CID56967780
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name[(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol
SMILESNc1nc(N2CC2)c2ncn([C@H]3C=C[C@@H](CO)O3)c2n1
InChIInChI=1S/C12H14N6O2/c13-12-15-10(17-3-4-17)9-11(16-12)18(6-14-9)8-2-1-7(5-19)20-8/h1-2,6-8,19H,3-5H2,(H2,13,15,16)/t7-,8+/m0/s1
InChIKeyOKHCZLWXKDBOMS-JGVFFNPUSA-N
XLogP-0.33
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-(2-amino-6-methoxypurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 10611561
[(2R,5S)-5-(6-amino-2-fluoropurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 15172904
[(2S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 15172905
acetylene;[5-(6-amino-2-fluoropurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 163227449
4-amino-5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 77147039
2-amino-9-[(5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-1H-purin-6-one
CID 137240768
[4-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)cyclopent-2-en-1-yl]methanol;ethane
CID 156801971
[5-(6-methylpurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 59380884
N-[4-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)cyclopent-2-en-1-yl]hydroxylamine
CID 156801960
2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol
CID 134176318
[5-[2-amino-6-(azetidin-1-yl)purin-9-yl]-4-methyloxolan-2-yl]methyl ethyl hydrogen phosphate
CID 143911826
[(2S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methanol
CID 66696300

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol?
The IUPAC name of [(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol (CID 56967780) is [(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol?
The canonical SMILES for [(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol is Nc1nc(N2CC2)c2ncn([C@H]3C=C[C@@H](CO)O3)c2n1.
What is the InChIKey of [(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol?
The InChIKey is OKHCZLWXKDBOMS-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H14N6O2/c13-12-15-10(17-3-4-17)9-11(16-12)18(6-14-9)8-2-1-7(5-19)20-8/h1-2,6-8,19H,3-5H2,(H2,13,15,16)/t7-,8+/m0/s1.
What are the key properties of [(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol?
[(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol has a molecular weight of 274.28 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[2-amino-6-(aziridin-1-yl)purin-9-yl]-2,5-dihydrofuran-2-yl]methanol is sourced from PubChem (CID 56967780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).