propyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C48H61FN16O17P2 — CID 138486532

IUPACpropyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate
SMILESCCCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC(C)c1ccc(OP(=O)(N[C@H](C)C(=O)OC(C)C)OCC2(N=[N+]=[N-])O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)cc1)OC[C@@]1(F)O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C48H61FN16O17P2/c1-8-17-75-42(70)27(5)59-83(73,77-21-47(49)38(68)36(66)45(19-50,81-47)34-15-13-32-40(52)55-23-57-64(32)34)60-28(6)43(71)76-18-26(4)30-9-11-31(12-10-30)80-84(74,61-29(7)44(72)79-25(2)3)78-22-48(62-63-54)39(69)37(67)46(20-51,82-48)35-16-14-33-41(53)56-24-58-65(33)35/h9-16,23-29,36-39,66-69H,8,17-18,21-22H2,1-7H3,(H,61,74)(H2,52,55,57)(H2,53,56,58)(H2,59,60,73)/t26?,27-,28-,29+,36+,37+,38-,39-,45-,46-,47+,48?,83?,84?/m0/s1
InChIKeyPGISVPBEYCCNML-VFSZNPLISA-N
MW1215.06 g/mol
LogP2.06
Rot. Bonds26

About propyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate

propyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 138486532) has the molecular formula C48H61FN16O17P2 and a molecular weight of 1215.06 g/mol. Its IUPAC name is propyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate
PubChem CID138486532
Molecular FormulaC48H61FN16O17P2
Molecular Weight1215.06 g/mol
Exact Mass1214.39
IUPAC Namepropyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate
SMILESCCCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC(C)c1ccc(OP(=O)(N[C@H](C)C(=O)OC(C)C)OCC2(N=[N+]=[N-])O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)cc1)OC[C@@]1(F)O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C48H61FN16O17P2/c1-8-17-75-42(70)27(5)59-83(73,77-21-47(49)38(68)36(66)45(19-50,81-47)34-15-13-32-40(52)55-23-57-64(32)34)60-28(6)43(71)76-18-26(4)30-9-11-31(12-10-30)80-84(74,61-29(7)44(72)79-25(2)3)78-22-48(62-63-54)39(69)37(67)46(20-51,82-48)35-16-14-33-41(53)56-24-58-65(33)35/h9-16,23-29,36-39,66-69H,8,17-18,21-22H2,1-7H3,(H,61,74)(H2,52,55,57)(H2,53,56,58)(H2,59,60,73)/t26?,27-,28-,29+,36+,37+,38-,39-,45-,46-,47+,48?,83?,84?/m0/s1
InChIKeyPGISVPBEYCCNML-VFSZNPLISA-N
XLogP2.06
TPSA484.96 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.06
LogP ≤ 52.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze propyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

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Gs-6620
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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 44468358
Cvd-0016508
CID 56832851
Unii-WD5dug7X38
CID 58059494
2-ethylbutyl (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 58059506
methyl (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 58059537
ethyl (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 58059541
[(2R)-butan-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 76314403
2,2-dimethylpropyl (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 76321690
benzyl (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 76325302
propan-2-yl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3a-methyl-2-oxo-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 76325303

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate?
The IUPAC name of propyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 138486532) is propyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate.
What is the SMILES notation for propyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate?
The canonical SMILES for propyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC(C)c1ccc(OP(=O)(N[C@H](C)C(=O)OC(C)C)OCC2(N=[N+]=[N-])O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@H]2O)cc1)OC[C@@]1(F)O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of propyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate?
The InChIKey is PGISVPBEYCCNML-VFSZNPLISA-N. The full InChI is InChI=1S/C48H61FN16O17P2/c1-8-17-75-42(70)27(5)59-83(73,77-21-47(49)38(68)36(66)45(19-50,81-47)34-15-13-32-40(52)55-23-57-64(32)34)60-28(6)43(71)76-18-26(4)30-9-11-31(12-10-30)80-84(74,61-29(7)44(72)79-25(2)3)78-22-48(62-63-54)39(69)37(67)46(20-51,82-48)35-16-14-33-41(53)56-24-58-65(33)35/h9-16,23-29,36-39,66-69H,8,17-18,21-22H2,1-7H3,(H,61,74)(H2,52,55,57)(H2,53,56,58)(H2,59,60,73)/t26?,27-,28-,29+,36+,37+,38-,39-,45-,46-,47+,48?,83?,84?/m0/s1.
What are the key properties of propyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate?
propyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 1215.06 g/mol, XLogP of 2.06, 26 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-2-[[[[(2S)-1-[2-[4-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]propoxy]-1-oxopropan-2-yl]amino]-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 138486532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).