propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H26ClFN7O7P — CID 166015818

IUPACpropan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(n2ncc3c(N)ncnc32)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C23H26ClFN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-7-5-4-6-8-15)36-10-17-18(33)23(24,25)22(11-26,38-17)32-20-16(9-30-32)19(27)28-12-29-20/h4-9,12-14,17-18,33H,10H2,1-3H3,(H,31,35)(H2,27,28,29)/t14?,17-,18-,22-,23-,40+/m1/s1
InChIKeyRMPNMFVATLGMNZ-WACLONQFSA-N
MW597.93 g/mol
LogP2.38
Rot. Bonds10

About propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166015818) has the molecular formula C23H26ClFN7O7P and a molecular weight of 597.93 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID166015818
Molecular FormulaC23H26ClFN7O7P
Molecular Weight597.93 g/mol
Exact Mass597.13
IUPAC Namepropan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(n2ncc3c(N)ncnc32)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C23H26ClFN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-7-5-4-6-8-15)36-10-17-18(33)23(24,25)22(11-26,38-17)32-20-16(9-30-32)19(27)28-12-29-20/h4-9,12-14,17-18,33H,10H2,1-3H3,(H,31,35)(H2,27,28,29)/t14?,17-,18-,22-,23-,40+/m1/s1
InChIKeyRMPNMFVATLGMNZ-WACLONQFSA-N
XLogP2.38
TPSA196.73 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.93
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170126039
benzyl (2R,3R,4R,5R)-2-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3-fluoro-4-hydroxy-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolane-3-carboxylate
CID 170119283
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158927028
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158737137
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155513201
propan-2-yl 2-[[[4-amino-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123786986
(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158466203
propan-2-yl (2R)-2-[[[(6R,7R)-2-(4-amino-2-oxopyrimidin-1-yl)-7-chloro-7-fluoro-6-hydroxy-4-oxaspiro[2.4]heptan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144853994
propan-2-yl 2-[[[5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123220832
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119330
propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156627070
propan-2-yl (2R)-2-[[[(2R,3S,4R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119326

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166015818) is propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(n2ncc3c(N)ncnc32)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is RMPNMFVATLGMNZ-WACLONQFSA-N. The full InChI is InChI=1S/C23H26ClFN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-7-5-4-6-8-15)36-10-17-18(33)23(24,25)22(11-26,38-17)32-20-16(9-30-32)19(27)28-12-29-20/h4-9,12-14,17-18,33H,10H2,1-3H3,(H,31,35)(H2,27,28,29)/t14?,17-,18-,22-,23-,40+/m1/s1.
What are the key properties of propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 597.93 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-4-chloro-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166015818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).