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

C15H19N5O4 — CID 175465566

IUPAC[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@]1(CO)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C15H19N5O4/c1-8(2)13(23)24-6-15(5-21)3-9(15)4-20-7-17-10-11(20)18-14(16)19-12(10)22/h4,7-8,21H,3,5-6H2,1-2H3,(H3,16,18,19,22)/b9-4-/t15-/m0/s1
InChIKeyMGOAFLRVHVLCBJ-NOKKCYSASA-N
MW333.35 g/mol
LogP0.12
Rot. Bonds5

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

[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate (PubChem CID 175465566) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate
PubChem CID175465566
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@@]1(CO)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C15H19N5O4/c1-8(2)13(23)24-6-15(5-21)3-9(15)4-20-7-17-10-11(20)18-14(16)19-12(10)22/h4,7-8,21H,3,5-6H2,1-2H3,(H3,16,18,19,22)/b9-4-/t15-/m0/s1
InChIKeyMGOAFLRVHVLCBJ-NOKKCYSASA-N
XLogP0.12
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

[(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
2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
CID 139474356
methyl (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135442735
(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
[(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
[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methyl 2-methylpropanoate
CID 139474417
[(2E)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine
CID 135483508
[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(phosphonooxymethyl)cyclopropyl]methyl acetate;N,N-diethylethanamine
CID 135454942
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-amino-3-methylbutanoate
CID 155409824
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2R)-2-amino-3-methylbutanoate
CID 152849362
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl (2S)-2-amino-3-methylbutanoate
CID 139474492
2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155409780

Frequently Asked Questions

What is the IUPAC name of [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate?
The IUPAC name of [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate (CID 175465566) is [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate.
What is the SMILES notation for [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate?
The canonical SMILES for [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@@]1(CO)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate?
The InChIKey is MGOAFLRVHVLCBJ-NOKKCYSASA-N. The full InChI is InChI=1S/C15H19N5O4/c1-8(2)13(23)24-6-15(5-21)3-9(15)4-20-7-17-10-11(20)18-14(16)19-12(10)22/h4,7-8,21H,3,5-6H2,1-2H3,(H3,16,18,19,22)/b9-4-/t15-/m0/s1.
What are the key properties of [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate?
[(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate has a molecular weight of 333.35 g/mol, XLogP of 0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate is sourced from PubChem (CID 175465566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).