[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate

C14H17N5O3 — CID 139474417

IUPAC[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1C/C1=C/n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H17N5O3/c1-7(2)13(21)22-5-9-3-8(9)4-19-6-16-10-11(19)17-14(15)18-12(10)20/h4,6-7,9H,3,5H2,1-2H3,(H3,15,17,18,20)/b8-4-
InChIKeyQZRLQSAQFPXEDS-YWEYNIOJSA-N
MW303.32 g/mol
LogP0.76
Rot. Bonds4

About [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate

[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate (PubChem CID 139474417) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate
PubChem CID139474417
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCC1C/C1=C/n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H17N5O3/c1-7(2)13(21)22-5-9-3-8(9)4-19-6-16-10-11(19)17-14(15)18-12(10)20/h4,6-7,9H,3,5H2,1-2H3,(H3,15,17,18,20)/b8-4-
InChIKeyQZRLQSAQFPXEDS-YWEYNIOJSA-N
XLogP0.76
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate with MolForge

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Related Compounds

2-amino-9-[(E)-[(2R)-2-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
CID 135856560
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate
CID 175465566
2-amino-9-[(E)-[(2R)-2-[(1S)-1,2-dihydroxyethyl]cyclopropylidene]methyl]-1H-purin-6-one
CID 135885178
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[bis[[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy]phosphoryloxymethyl]cyclopropyl]methyl 2-methylpropanoate
CID 139467278
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166570879
[(1R,2E)-2-[(6-aminopurin-9-yl)methylidene]cyclopropyl]methyl acetate
CID 10825162
2-amino-9-[(E)-[(3R)-2,2-difluoro-3-(hydroxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
CID 135511266
[(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate
CID 54568616
[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphorosooxymethyl)cyclopropyl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 153340847
2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
CID 139474356
(2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(2-methylpropanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoic acid
CID 155409816
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate?
The IUPAC name of [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate (CID 139474417) is [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate?
The canonical SMILES for [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1C/C1=C/n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate?
The InChIKey is QZRLQSAQFPXEDS-YWEYNIOJSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-7(2)13(21)22-5-9-3-8(9)4-19-6-16-10-11(19)17-14(15)18-12(10)20/h4,6-7,9H,3,5H2,1-2H3,(H3,15,17,18,20)/b8-4-.
What are the key properties of [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate?
[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate has a molecular weight of 303.32 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate is sourced from PubChem (CID 139474417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).