2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C34H49N6O7P — CID 160568065

IUPAC2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
SMILESCCCC(CCC)COC(=O)[C@H](C)C[P@](=O)(OCC1(COC(C)=O)C/C1=C/n1cnc2c1NC(N)=NC2NC1CC1)Oc1ccccc1
InChIInChI=1S/C34H49N6O7P/c1-5-10-25(11-6-2)18-44-32(42)23(3)19-48(43,47-28-12-8-7-9-13-28)46-21-34(20-45-24(4)41)16-26(34)17-40-22-36-29-30(37-27-14-15-27)38-33(35)39-31(29)40/h7-9,12-13,17,22-23,25,27,30,37H,5-6,10-11,14-16,18-21H2,1-4H3,(H3,35,38,39)/b26-17-/t23-,30?,34?,48+/m1/s1
InChIKeySKMZBOGVUHBBHV-MUDJJJNOSA-N
MW684.78 g/mol
LogP5.85
Rot. Bonds19

About 2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 160568065) has the molecular formula C34H49N6O7P and a molecular weight of 684.78 g/mol. Its IUPAC name is 2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

Compound Name2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
PubChem CID160568065
Molecular FormulaC34H49N6O7P
Molecular Weight684.78 g/mol
Exact Mass684.34
IUPAC Name2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
SMILESCCCC(CCC)COC(=O)[C@H](C)C[P@](=O)(OCC1(COC(C)=O)C/C1=C/n1cnc2c1NC(N)=NC2NC1CC1)Oc1ccccc1
InChIInChI=1S/C34H49N6O7P/c1-5-10-25(11-6-2)18-44-32(42)23(3)19-48(43,47-28-12-8-7-9-13-28)46-21-34(20-45-24(4)41)16-26(34)17-40-22-36-29-30(37-27-14-15-27)38-33(35)39-31(29)40/h7-9,12-13,17,22-23,25,27,30,37H,5-6,10-11,14-16,18-21H2,1-4H3,(H3,35,38,39)/b26-17-/t23-,30?,34?,48+/m1/s1
InChIKeySKMZBOGVUHBBHV-MUDJJJNOSA-N
XLogP5.85
TPSA168.39 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate with MolForge

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Related Compounds

[(2Z)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]-1-[[[(2S)-2-methyl-3-oxo-3-(2-propylpentoxy)propyl]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2,2-dimethylpropanoate
CID 160617736
2-propylpentyl 2-[[[(1R,2Z)-1-(acetyloxymethyl)-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155409780
[(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
[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[[1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-methylpropanoate
CID 139467647
2-ethylbutyl (2S)-2-[[[(2Z)-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-2-[(2-amino-6-oxo-1H-purin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
CID 155655212
[(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
[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methyl 2-methylpropanoate;2-ethylbutyl (2S)-2-[[[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-(2-methylbutanoyloxymethyl)cyclopropyl]methoxy-phenoxyphosphoryl]methyl]-4-methylpentanoate;2-ethylbutyl (2S)-4-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]pentanoate
CID 159606853
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-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[[(2S)-1-oxo-1-[(2S)-pentan-2-yl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate
CID 155409813
[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate
CID 155409817

Frequently Asked Questions

What is the IUPAC name of 2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?
The IUPAC name of 2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 160568065) is 2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.
What is the SMILES notation for 2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?
The canonical SMILES for 2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is CCCC(CCC)COC(=O)[C@H](C)C[P@](=O)(OCC1(COC(C)=O)C/C1=C/n1cnc2c1NC(N)=NC2NC1CC1)Oc1ccccc1.
What is the InChIKey of 2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?
The InChIKey is SKMZBOGVUHBBHV-MUDJJJNOSA-N. The full InChI is InChI=1S/C34H49N6O7P/c1-5-10-25(11-6-2)18-44-32(42)23(3)19-48(43,47-28-12-8-7-9-13-28)46-21-34(20-45-24(4)41)16-26(34)17-40-22-36-29-30(37-27-14-15-27)38-33(35)39-31(29)40/h7-9,12-13,17,22-23,25,27,30,37H,5-6,10-11,14-16,18-21H2,1-4H3,(H3,35,38,39)/b26-17-/t23-,30?,34?,48+/m1/s1.
What are the key properties of 2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?
2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 684.78 g/mol, XLogP of 5.85, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylpentyl (2S)-3-[[(2Z)-1-(acetyloxymethyl)-2-[[2-amino-6-(cyclopropylamino)-3,6-dihydropurin-9-yl]methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 160568065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).