[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

C44H54N7O14P — CID 160817988

IUPAC[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
SMILESCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)C)cc1
InChIInChI=1S/C44H54N7O14P/c1-25(2)39(52)62-36-35(33-18-19-34-38(46)47-24-48-51(33)34)64-44(22-45,37(36)63-40(53)26(3)4)23-60-66(57,50-28(7)41(54)58-8)65-31-16-14-29(15-17-31)20-32(42(55)61-27(5)6)49-43(56)59-21-30-12-10-9-11-13-30/h9-19,24-28,32,35-37H,20-21,23H2,1-8H3,(H,49,56)(H,50,57)(H2,46,47,48)/t28-,32-,35-,36-,37-,44+,66?/m0/s1
InChIKeySFDSVZMYSCTEAE-KEXQPRCKSA-N
MW935.92 g/mol
LogP4.92
Rot. Bonds20

About [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 160817988) has the molecular formula C44H54N7O14P and a molecular weight of 935.92 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
PubChem CID160817988
Molecular FormulaC44H54N7O14P
Molecular Weight935.92 g/mol
Exact Mass935.35
IUPAC Name[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
SMILESCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)C)cc1
InChIInChI=1S/C44H54N7O14P/c1-25(2)39(52)62-36-35(33-18-19-34-38(46)47-24-48-51(33)34)64-44(22-45,37(36)63-40(53)26(3)4)23-60-66(57,50-28(7)41(54)58-8)65-31-16-14-29(15-17-31)20-32(42(55)61-27(5)6)49-43(56)59-21-30-12-10-9-11-13-30/h9-19,24-28,32,35-37H,20-21,23H2,1-8H3,(H,49,56)(H,50,57)(H2,46,47,48)/t28-,32-,35-,36-,37-,44+,66?/m0/s1
InChIKeySFDSVZMYSCTEAE-KEXQPRCKSA-N
XLogP4.92
TPSA280.32 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.92
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
CID 157262543
3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 166731958
propan-2-yl (2S)-3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 174115665
methyl (2S)-3-[4-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 170217400
[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-(3-methoxypropoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 159977292
methyl (2S)-2-[[[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 161424878
[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[[[1-oxo-1-[4-(trifluoromethyl)cyclohexyl]oxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
CID 166731855
[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2-methylpropanoyloxy)-5-[[2-methylsulfonylethoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
CID 159500947
[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-4-(2-methylpropanoyloxy)-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
CID 170232404
[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 170232425
[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-5-methyl-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 170232431
cyclobutyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166740905

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 160817988) is [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is COC(=O)[C@H](C)NP(=O)(OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OC(C)C)cc1.
What is the InChIKey of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The InChIKey is SFDSVZMYSCTEAE-KEXQPRCKSA-N. The full InChI is InChI=1S/C44H54N7O14P/c1-25(2)39(52)62-36-35(33-18-19-34-38(46)47-24-48-51(33)34)64-44(22-45,37(36)63-40(53)26(3)4)23-60-66(57,50-28(7)41(54)58-8)65-31-16-14-29(15-17-31)20-32(42(55)61-27(5)6)49-43(56)59-21-30-12-10-9-11-13-30/h9-19,24-28,32,35-37H,20-21,23H2,1-8H3,(H,49,56)(H,50,57)(H2,46,47,48)/t28-,32-,35-,36-,37-,44+,66?/m0/s1.
What are the key properties of [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
[(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 935.92 g/mol, XLogP of 4.92, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[4-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-propan-2-yloxypropyl]phenoxy]phosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 160817988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).