propan-2-yl 2-[[[(1S,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H32N7O6P — CID 163909584

IUPACpropan-2-yl 2-[[[(1S,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILES[C-]#[N+][C@]1(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C(=C)[C@@H](n2cnc3c2N=C(N)NC3=C)C[C@@H]1O
InChIInChI=1S/C26H32N7O6P/c1-15(2)38-24(35)18(5)32-40(36,39-19-10-8-7-9-11-19)37-13-26(28-6)16(3)20(12-21(26)34)33-14-29-22-17(4)30-25(27)31-23(22)33/h7-11,14-15,18,20-21,34H,3-4,12-13H2,1-2,5H3,(H,32,36)(H3,27,30,31)/t18?,20-,21-,26+,40?/m0/s1
InChIKeyUHEKARLYUCCLGS-MKBIXRBVSA-N
MW569.56 g/mol
LogP3.06
Rot. Bonds10

About propan-2-yl 2-[[[(1S,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(1S,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 163909584) has the molecular formula C26H32N7O6P and a molecular weight of 569.56 g/mol. Its IUPAC name is propan-2-yl 2-[[[(1S,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[(1S,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID163909584
Molecular FormulaC26H32N7O6P
Molecular Weight569.56 g/mol
Exact Mass569.22
IUPAC Namepropan-2-yl 2-[[[(1S,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILES[C-]#[N+][C@]1(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C(=C)[C@@H](n2cnc3c2N=C(N)NC3=C)C[C@@H]1O
InChIInChI=1S/C26H32N7O6P/c1-15(2)38-24(35)18(5)32-40(36,39-19-10-8-7-9-11-19)37-13-26(28-6)16(3)20(12-21(26)34)33-14-29-22-17(4)30-25(27)31-23(22)33/h7-11,14-15,18,20-21,34H,3-4,12-13H2,1-2,5H3,(H,32,36)(H3,27,30,31)/t18?,20-,21-,26+,40?/m0/s1
InChIKeyUHEKARLYUCCLGS-MKBIXRBVSA-N
XLogP3.06
TPSA166.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.56
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 162713275
propan-2-yl 2-[[[(1S,3S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 162713269
cyclobutyl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 159794851
propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-1-cyano-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156903576
propan-2-yl 2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166964755
propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156903586
propan-2-yl (2R)-2-[[[(1S,3S,5S)-1-cyano-5-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155924576
propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 159816146
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dicyclopropylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158341257
propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 154999074
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 161043299

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(1S,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[(1S,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 163909584) is propan-2-yl 2-[[[(1S,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[(1S,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[(1S,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is [C-]#[N+][C@]1(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C(=C)[C@@H](n2cnc3c2N=C(N)NC3=C)C[C@@H]1O.
What is the InChIKey of propan-2-yl 2-[[[(1S,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is UHEKARLYUCCLGS-MKBIXRBVSA-N. The full InChI is InChI=1S/C26H32N7O6P/c1-15(2)38-24(35)18(5)32-40(36,39-19-10-8-7-9-11-19)37-13-26(28-6)16(3)20(12-21(26)34)33-14-29-22-17(4)30-25(27)31-23(22)33/h7-11,14-15,18,20-21,34H,3-4,12-13H2,1-2,5H3,(H,32,36)(H3,27,30,31)/t18?,20-,21-,26+,40?/m0/s1.
What are the key properties of propan-2-yl 2-[[[(1S,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl 2-[[[(1S,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 569.56 g/mol, XLogP of 3.06, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[(1S,3S,5S)-3-(2-amino-6-methylidene-1H-purin-9-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163909584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).