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

C23H27ClN7O7P — CID 170126039

IUPACpropan-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
SMILESCC(C)OC(=O)C(C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(n2ncc3c(N)ncnc32)[C@@H](Cl)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C23H27ClN7O7P/c1-13(2)36-22(33)14(3)30-39(34,38-15-7-5-4-6-8-15)35-10-17-18(32)19(24)23(11-25,37-17)31-21-16(9-29-31)20(26)27-12-28-21/h4-9,12-14,17-19,32H,10H2,1-3H3,(H,30,34)(H2,26,27,28)/t14?,17-,18-,19+,23-,39+/m1/s1
InChIKeyPJVOPUNTNBTZAI-WMVVLMOLSA-N
MW579.94 g/mol
LogP2.09
Rot. Bonds10

About 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

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 (PubChem CID 170126039) has the molecular formula C23H27ClN7O7P and a molecular weight of 579.94 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-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-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID170126039
Molecular FormulaC23H27ClN7O7P
Molecular Weight579.94 g/mol
Exact Mass579.14
IUPAC Namepropan-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
SMILESCC(C)OC(=O)C(C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(n2ncc3c(N)ncnc32)[C@@H](Cl)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C23H27ClN7O7P/c1-13(2)36-22(33)14(3)30-39(34,38-15-7-5-4-6-8-15)35-10-17-18(32)19(24)23(11-25,37-17)31-21-16(9-29-31)20(26)27-12-28-21/h4-9,12-14,17-19,32H,10H2,1-3H3,(H,30,34)(H2,26,27,28)/t14?,17-,18-,19+,23-,39+/m1/s1
InChIKeyPJVOPUNTNBTZAI-WMVVLMOLSA-N
XLogP2.09
TPSA196.73 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.94
LogP ≤ 52.09
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'}

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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-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166015818
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
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 (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
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
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,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
(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,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 177364799
(2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 121304095
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

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-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-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 170126039) is 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.
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-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-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@@H](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-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is PJVOPUNTNBTZAI-WMVVLMOLSA-N. The full InChI is InChI=1S/C23H27ClN7O7P/c1-13(2)36-22(33)14(3)30-39(34,38-15-7-5-4-6-8-15)35-10-17-18(32)19(24)23(11-25,37-17)31-21-16(9-29-31)20(26)27-12-28-21/h4-9,12-14,17-19,32H,10H2,1-3H3,(H,30,34)(H2,26,27,28)/t14?,17-,18-,19+,23-,39+/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-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-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 579.94 g/mol, XLogP of 2.09, 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-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170126039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).