[(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-ethynylcyclopropyl]methanol

C12H10ClN5O — CID 102575305

IUPAC[(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-ethynylcyclopropyl]methanol
SMILESC#CC1(CO)C/C1=C/n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C12H10ClN5O/c1-2-12(5-19)3-7(12)4-18-6-15-8-9(13)16-11(14)17-10(8)18/h1,4,6,19H,3,5H2,(H2,14,16,17)/b7-4-
InChIKeyWHYVMIDTORMLGA-DAXSKMNVSA-N
MW275.70 g/mol
LogP0.92
Rot. Bonds2

About [(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-ethynylcyclopropyl]methanol

[(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-ethynylcyclopropyl]methanol (PubChem CID 102575305) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is [(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-ethynylcyclopropyl]methanol.

Molecular Properties

Compound Name[(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-ethynylcyclopropyl]methanol
PubChem CID102575305
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC Name[(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-ethynylcyclopropyl]methanol
SMILESC#CC1(CO)C/C1=C/n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C12H10ClN5O/c1-2-12(5-19)3-7(12)4-18-6-15-8-9(13)16-11(14)17-10(8)18/h1,4,6,19H,3,5H2,(H2,14,16,17)/b7-4-
InChIKeyWHYVMIDTORMLGA-DAXSKMNVSA-N
XLogP0.92
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
CID 11778491
[(3Z)-3-[(2-amino-6-chloropurin-9-yl)methylidene]-2,2-difluorocyclopropyl]methanol
CID 11087436
6-chloro-9-[(E)-prop-1-enyl]purin-2-amine
CID 71615634
6-chloro-9-ethenylpurin-2-amine
CID 15374495
[(2Z)-2-[(2-amino-6-methylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
CID 70696460
[(2Z)-2-[(2-amino-6-octylsulfanylpurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
CID 70696461
6-chloro-9-pent-4-ynylpurin-2-amine
CID 125495382
2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
CID 139474356
6-chloro-9-cyclobutylpurin-2-amine
CID 14781927
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
[(1R,2R)-2-(2-amino-6-chloropurin-9-yl)cyclopentyl]methanol
CID 139633326
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate
CID 175465566

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-ethynylcyclopropyl]methanol?
The IUPAC name of [(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-ethynylcyclopropyl]methanol (CID 102575305) is [(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-ethynylcyclopropyl]methanol.
What is the SMILES notation for [(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-ethynylcyclopropyl]methanol?
The canonical SMILES for [(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-ethynylcyclopropyl]methanol is C#CC1(CO)C/C1=C/n1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of [(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-ethynylcyclopropyl]methanol?
The InChIKey is WHYVMIDTORMLGA-DAXSKMNVSA-N. The full InChI is InChI=1S/C12H10ClN5O/c1-2-12(5-19)3-7(12)4-18-6-15-8-9(13)16-11(14)17-10(8)18/h1,4,6,19H,3,5H2,(H2,14,16,17)/b7-4-.
What are the key properties of [(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-ethynylcyclopropyl]methanol?
[(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-ethynylcyclopropyl]methanol has a molecular weight of 275.70 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-ethynylcyclopropyl]methanol is sourced from PubChem (CID 102575305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).