[(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol

C13H15N5O2 — CID 503507

IUPAC[(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol
SMILESC=CCOc1nc(N)nc2c1ncn2C=C1C[C@@H]1CO
InChIInChI=1S/C13H15N5O2/c1-2-3-20-12-10-11(16-13(14)17-12)18(7-15-10)5-8-4-9(8)6-19/h2,5,7,9,19H,1,3-4,6H2,(H2,14,16,17)/t9-/m1/s1
InChIKeyXJBDFVSCLCIEBM-SECBINFHSA-N
MW273.30 g/mol
LogP0.83
Rot. Bonds5

About [(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol

[(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol (PubChem CID 503507) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is [(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol.

Molecular Properties

Compound Name[(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol
PubChem CID503507
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name[(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol
SMILESC=CCOc1nc(N)nc2c1ncn2C=C1C[C@@H]1CO
InChIInChI=1S/C13H15N5O2/c1-2-3-20-12-10-11(16-13(14)17-12)18(7-15-10)5-8-4-9(8)6-19/h2,5,7,9,19H,1,3-4,6H2,(H2,14,16,17)/t9-/m1/s1
InChIKeyXJBDFVSCLCIEBM-SECBINFHSA-N
XLogP0.83
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol
CID 3006037
[(2E)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methylidene]cyclopropyl]methanol
CID 102121593
2-amino-9-[(E)-[(2R)-2-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
CID 135856560
[(1S,2Z)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methanol
CID 3001845
6-prop-2-enoxy-9-prop-2-enylpurin-2-amine
CID 18365135
[(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
CID 11778491
[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate
CID 139474417
[(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate
CID 10825162
[(2Z)-2-[(2-amino-6-methylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
CID 70696460
[(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate
CID 54568616
[(3Z)-3-[(2-amino-6-chloropurin-9-yl)methylidene]-2,2-difluorocyclopropyl]methanol
CID 11087436
4-(2-amino-9-methylpurin-6-yl)oxybut-2-yn-1-ol;cyclooctane
CID 176575034

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol?
The IUPAC name of [(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol (CID 503507) is [(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol.
What is the SMILES notation for [(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol?
The canonical SMILES for [(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol is C=CCOc1nc(N)nc2c1ncn2C=C1C[C@@H]1CO.
What is the InChIKey of [(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol?
The InChIKey is XJBDFVSCLCIEBM-SECBINFHSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-2-3-20-12-10-11(16-13(14)17-12)18(7-15-10)5-8-4-9(8)6-19/h2,5,7,9,19H,1,3-4,6H2,(H2,14,16,17)/t9-/m1/s1.
What are the key properties of [(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol?
[(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol has a molecular weight of 273.30 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol is sourced from PubChem (CID 503507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).