[(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol

C13H16N6O — CID 3006037

IUPAC[(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol
SMILESC=CCNc1nc(N)nc2c1ncn2/C=C1/C[C@@H]1CO
InChIInChI=1S/C13H16N6O/c1-2-3-15-11-10-12(18-13(14)17-11)19(7-16-10)5-8-4-9(8)6-20/h2,5,7,9,20H,1,3-4,6H2,(H3,14,15,17,18)/b8-5-/t9-/m1/s1
InChIKeyJQWHYLCDVANNEX-BZJXQOFCSA-N
MW272.31 g/mol
LogP0.86
Rot. Bonds5

About [(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol

[(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol (PubChem CID 3006037) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is [(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol.

Molecular Properties

Compound Name[(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol
PubChem CID3006037
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name[(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol
SMILESC=CCNc1nc(N)nc2c1ncn2/C=C1/C[C@@H]1CO
InChIInChI=1S/C13H16N6O/c1-2-3-15-11-10-12(18-13(14)17-11)19(7-16-10)5-8-4-9(8)6-20/h2,5,7,9,20H,1,3-4,6H2,(H3,14,15,17,18)/b8-5-/t9-/m1/s1
InChIKeyJQWHYLCDVANNEX-BZJXQOFCSA-N
XLogP0.86
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol?
The IUPAC name of [(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol (CID 3006037) is [(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol.
What is the SMILES notation for [(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol?
The canonical SMILES for [(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol is C=CCNc1nc(N)nc2c1ncn2/C=C1/C[C@@H]1CO.
What is the InChIKey of [(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol?
The InChIKey is JQWHYLCDVANNEX-BZJXQOFCSA-N. The full InChI is InChI=1S/C13H16N6O/c1-2-3-15-11-10-12(18-13(14)17-11)19(7-16-10)5-8-4-9(8)6-20/h2,5,7,9,20H,1,3-4,6H2,(H3,14,15,17,18)/b8-5-/t9-/m1/s1.
What are the key properties of [(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol?
[(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol has a molecular weight of 272.31 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol is sourced from PubChem (CID 3006037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).