[(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

C21H29N6O7P — CID 153340847

IUPAC[(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
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC1(COP=O)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C21H29N6O7P/c1-11(2)13(24-19(30)34-20(3,4)5)17(29)32-8-21(9-33-35-31)6-12(21)7-27-10-23-14-15(27)25-18(22)26-16(14)28/h7,10-11,13H,6,8-9H2,1-5H3,(H,24,30)(H3,22,25,26,28)/b12-7-/t13-,21?/m0/s1
InChIKeyDSLDEFQEMUFQDK-RXTBFYMASA-N
MW508.47 g/mol
LogP2.25
Rot. Bonds9

About [(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

[(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 (PubChem CID 153340847) has the molecular formula C21H29N6O7P and a molecular weight of 508.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID153340847
Molecular FormulaC21H29N6O7P
Molecular Weight508.47 g/mol
Exact Mass508.18
IUPAC Name[(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
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC1(COP=O)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C21H29N6O7P/c1-11(2)13(24-19(30)34-20(3,4)5)17(29)32-8-21(9-33-35-31)6-12(21)7-27-10-23-14-15(27)25-18(22)26-16(14)28/h7,10-11,13H,6,8-9H2,1-5H3,(H,24,30)(H3,22,25,26,28)/b12-7-/t13-,21?/m0/s1
InChIKeyDSLDEFQEMUFQDK-RXTBFYMASA-N
XLogP2.25
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.47
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)-2-(phosphorosooxymethyl)cyclopropylidene]methyl]-1H-purin-6-one
CID 139474356
[(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
[(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-(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
methyl (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 135442735
[(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate
CID 139467769
[(1R,2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[(4-bromophenoxy)-[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]phosphoryl]oxymethyl]cyclopropyl]methyl butanoate
CID 139467770
[(2S)-pentan-2-yl] (2S)-2-[[[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-(oxan-2-yloxymethyl)cyclopropyl]methoxy-(4-bromophenoxy)phosphoryl]amino]propanoate
CID 139474725
2-amino-9-[(E)-[(2R)-2-[(1S)-1,2-dihydroxyethyl]cyclopropylidene]methyl]-1H-purin-6-one
CID 135885178
[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-hexadecoxypropyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 135997662

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC1(COP=O)C/C1=C/n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(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?
The InChIKey is DSLDEFQEMUFQDK-RXTBFYMASA-N. The full InChI is InChI=1S/C21H29N6O7P/c1-11(2)13(24-19(30)34-20(3,4)5)17(29)32-8-21(9-33-35-31)6-12(21)7-27-10-23-14-15(27)25-18(22)26-16(14)28/h7,10-11,13H,6,8-9H2,1-5H3,(H,24,30)(H3,22,25,26,28)/b12-7-/t13-,21?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 508.47 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 153340847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).