propan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

C25H30FN6O7P — CID 166551553

IUPACpropan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESC#C[C@]1(CO[P@](=O)(NC(C)(C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C25H30FN6O7P/c1-6-25(17(33)12-18(38-25)32-14-28-19-20(27)29-23(26)30-21(19)32)13-36-40(35,39-16-10-8-7-9-11-16)31-24(4,5)22(34)37-15(2)3/h1,7-11,14-15,17-18,33H,12-13H2,2-5H3,(H,31,35)(H2,27,29,30)/t17-,18+,25+,40+/m0/s1
InChIKeyCWANUYRDDOKNNA-DFZSUKJCSA-N
MW576.52 g/mol
LogP2.72
Rot. Bonds10

About propan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate

propan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 166551553) has the molecular formula C25H30FN6O7P and a molecular weight of 576.52 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
PubChem CID166551553
Molecular FormulaC25H30FN6O7P
Molecular Weight576.52 g/mol
Exact Mass576.19
IUPAC Namepropan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESC#C[C@]1(CO[P@](=O)(NC(C)(C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C25H30FN6O7P/c1-6-25(17(33)12-18(38-25)32-14-28-19-20(27)29-23(26)30-21(19)32)13-36-40(35,39-16-10-8-7-9-11-16)31-24(4,5)22(34)37-15(2)3/h1,7-11,14-15,17-18,33H,12-13H2,2-5H3,(H,31,35)(H2,27,29,30)/t17-,18+,25+,40+/m0/s1
InChIKeyCWANUYRDDOKNNA-DFZSUKJCSA-N
XLogP2.72
TPSA172.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.52
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate with MolForge

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Related Compounds

decyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 168741442
heptadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 168741527
heptan-4-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 174205224
[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-propylpentanoate
CID 175774634
pentadecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 168741428
henicosyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 168741677
benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166551481
2-nonylundecyl (2S)-2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(3,5-difluorophenyl)propanoate
CID 168741608
[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91126731
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
benzyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166551552
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate
CID 174200179

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The IUPAC name of propan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate (CID 166551553) is propan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for propan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is C#C[C@]1(CO[P@](=O)(NC(C)(C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.
What is the InChIKey of propan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
The InChIKey is CWANUYRDDOKNNA-DFZSUKJCSA-N. The full InChI is InChI=1S/C25H30FN6O7P/c1-6-25(17(33)12-18(38-25)32-14-28-19-20(27)29-23(26)30-21(19)32)13-36-40(35,39-16-10-8-7-9-11-16)31-24(4,5)22(34)37-15(2)3/h1,7-11,14-15,17-18,33H,12-13H2,2-5H3,(H,31,35)(H2,27,29,30)/t17-,18+,25+,40+/m0/s1.
What are the key properties of propan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate?
propan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 576.52 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 166551553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).