methyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate

C23H31FN7O8P — CID 58455411

IUPACmethyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
SMILESC#CC1(F)[C@@H](O)[C@@H](COP(=O)(NCC(=O)OC)NCC(=O)OCC)O[C@H]1n1cnc2c(NC3CC3)nc(C)nc21
InChIInChI=1S/C23H31FN7O8P/c1-5-23(24)19(34)15(11-38-40(35,26-9-16(32)36-4)27-10-17(33)37-6-2)39-22(23)31-12-25-18-20(30-14-7-8-14)28-13(3)29-21(18)31/h1,12,14-15,19,22,34H,6-11H2,2-4H3,(H2,26,27,35)(H,28,29,30)/t15-,19+,22-,23?,40?/m1/s1
InChIKeyHKZUWFZGUDFSKR-OZJPCZKHSA-N
MW583.51 g/mol
LogP0.35
Rot. Bonds13

About methyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate

methyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate (PubChem CID 58455411) has the molecular formula C23H31FN7O8P and a molecular weight of 583.51 g/mol. Its IUPAC name is methyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
PubChem CID58455411
Molecular FormulaC23H31FN7O8P
Molecular Weight583.51 g/mol
Exact Mass583.20
IUPAC Namemethyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
SMILESC#CC1(F)[C@@H](O)[C@@H](COP(=O)(NCC(=O)OC)NCC(=O)OCC)O[C@H]1n1cnc2c(NC3CC3)nc(C)nc21
InChIInChI=1S/C23H31FN7O8P/c1-5-23(24)19(34)15(11-38-40(35,26-9-16(32)36-4)27-10-17(33)37-6-2)39-22(23)31-12-25-18-20(30-14-7-8-14)28-13(3)29-21(18)31/h1,12,14-15,19,22,34H,6-11H2,2-4H3,(H2,26,27,35)(H,28,29,30)/t15-,19+,22-,23?,40?/m1/s1
InChIKeyHKZUWFZGUDFSKR-OZJPCZKHSA-N
XLogP0.35
TPSA188.05 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.51
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
CID 53476340
ethyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;ethyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate;methyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 160961785
ethyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate
CID 135980238
methyl 2-[[[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-[[(2R,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate
CID 135980229
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 157484062
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 159586963
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158064649
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158064650
methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 159242280
2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 158000946
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate;2,2-dimethylpropyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 158000943
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 160718082

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?
The IUPAC name of methyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate (CID 58455411) is methyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate.
What is the SMILES notation for methyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?
The canonical SMILES for methyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate is C#CC1(F)[C@@H](O)[C@@H](COP(=O)(NCC(=O)OC)NCC(=O)OCC)O[C@H]1n1cnc2c(NC3CC3)nc(C)nc21.
What is the InChIKey of methyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?
The InChIKey is HKZUWFZGUDFSKR-OZJPCZKHSA-N. The full InChI is InChI=1S/C23H31FN7O8P/c1-5-23(24)19(34)15(11-38-40(35,26-9-16(32)36-4)27-10-17(33)37-6-2)39-22(23)31-12-25-18-20(30-14-7-8-14)28-13(3)29-21(18)31/h1,12,14-15,19,22,34H,6-11H2,2-4H3,(H2,26,27,35)(H,28,29,30)/t15-,19+,22-,23?,40?/m1/s1.
What are the key properties of methyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?
methyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate has a molecular weight of 583.51 g/mol, XLogP of 0.35, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(2R,3S,5R)-5-[6-(cyclopropylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate is sourced from PubChem (CID 58455411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).