ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate

C32H36FN6O7P — CID 163995171

IUPACethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C32H36FN6O7P/c1-4-43-30(41)24(16-20-17-35-23-13-9-8-12-22(20)23)38-47(42,46-21-10-6-5-7-11-21)44-18-26-28(40)31(2,33)32(3,45-26)27-15-14-25-29(34)36-19-37-39(25)27/h5-15,17,19,24,26,28,35,40H,4,16,18H2,1-3H3,(H,38,42)(H2,34,36,37)/t24-,26+,28+,31+,32-,47?/m0/s1
InChIKeyUEBBHAGMQRJOLZ-ALCRVGFDSA-N
MW666.65 g/mol
LogP4.46
Rot. Bonds12

About ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate

ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 163995171) has the molecular formula C32H36FN6O7P and a molecular weight of 666.65 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID163995171
Molecular FormulaC32H36FN6O7P
Molecular Weight666.65 g/mol
Exact Mass666.24
IUPAC Nameethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C32H36FN6O7P/c1-4-43-30(41)24(16-20-17-35-23-13-9-8-12-22(20)23)38-47(42,46-21-10-6-5-7-11-21)44-18-26-28(40)31(2,33)32(3,45-26)27-15-14-25-29(34)36-19-37-39(25)27/h5-15,17,19,24,26,28,35,40H,4,16,18H2,1-3H3,(H,38,42)(H2,34,36,37)/t24-,26+,28+,31+,32-,47?/m0/s1
InChIKeyUEBBHAGMQRJOLZ-ALCRVGFDSA-N
XLogP4.46
TPSA175.32 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.65
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate (CID 163995171) is ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate is CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NP(=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is UEBBHAGMQRJOLZ-ALCRVGFDSA-N. The full InChI is InChI=1S/C32H36FN6O7P/c1-4-43-30(41)24(16-20-17-35-23-13-9-8-12-22(20)23)38-47(42,46-21-10-6-5-7-11-21)44-18-26-28(40)31(2,33)32(3,45-26)27-15-14-25-29(34)36-19-37-39(25)27/h5-15,17,19,24,26,28,35,40H,4,16,18H2,1-3H3,(H,38,42)(H2,34,36,37)/t24-,26+,28+,31+,32-,47?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 666.65 g/mol, XLogP of 4.46, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 163995171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).