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

C32H37N6O7P — CID 126746532

IUPACethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-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@@H](C)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C32H37N6O7P/c1-4-42-31(40)25(16-21-17-34-24-13-9-8-12-23(21)24)37-46(41,45-22-10-6-5-7-11-22)43-18-27-29(39)20(2)32(3,44-27)28-15-14-26-30(33)35-19-36-38(26)28/h5-15,17,19-20,25,27,29,34,39H,4,16,18H2,1-3H3,(H,37,41)(H2,33,35,36)/t20-,25-,27+,29-,32+,46?/m0/s1
InChIKeyMFRIPEOMAXIMHT-GNFWXCHESA-N
MW648.66 g/mol
LogP4.37
Rot. Bonds12

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

ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 126746532) has the molecular formula C32H37N6O7P and a molecular weight of 648.66 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID126746532
Molecular FormulaC32H37N6O7P
Molecular Weight648.66 g/mol
Exact Mass648.25
IUPAC Nameethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-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@@H](C)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C32H37N6O7P/c1-4-42-31(40)25(16-21-17-34-24-13-9-8-12-23(21)24)37-46(41,45-22-10-6-5-7-11-22)43-18-27-29(39)20(2)32(3,44-27)28-15-14-26-30(33)35-19-36-38(26)28/h5-15,17,19-20,25,27,29,34,39H,4,16,18H2,1-3H3,(H,37,41)(H2,33,35,36)/t20-,25-,27+,29-,32+,46?/m0/s1
InChIKeyMFRIPEOMAXIMHT-GNFWXCHESA-N
XLogP4.37
TPSA175.32 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.66
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate (CID 126746532) is ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-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,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-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@@H](C)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is MFRIPEOMAXIMHT-GNFWXCHESA-N. The full InChI is InChI=1S/C32H37N6O7P/c1-4-42-31(40)25(16-21-17-34-24-13-9-8-12-23(21)24)37-46(41,45-22-10-6-5-7-11-22)43-18-27-29(39)20(2)32(3,44-27)28-15-14-26-30(33)35-19-36-38(26)28/h5-15,17,19-20,25,27,29,34,39H,4,16,18H2,1-3H3,(H,37,41)(H2,33,35,36)/t20-,25-,27+,29-,32+,46?/m0/s1.
What are the key properties of ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate?
ethyl (2S)-2-[[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 648.66 g/mol, XLogP of 4.37, 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,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 126746532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).