2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C30H48N7O9P — CID 140928626

IUPAC2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H48N7O9P/c1-7-20(8-2)13-43-28(40)18(5)35-47(42,36-19(6)29(41)44-14-21(9-3)10-4)45-15-23-25(38)26(39)30(16-31,46-23)24-12-11-22-27(32)33-17-34-37(22)24/h11-12,17-21,23,25-26,38-39H,7-10,13-15H2,1-6H3,(H2,32,33,34)(H2,35,36,42)/t18-,19-,23+,25+,26+,30-/m0/s1
InChIKeyNDJSENRQYTXKAX-ZJOJAZLMSA-N
MW681.73 g/mol
LogP2.19
Rot. Bonds18

About 2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 140928626) has the molecular formula C30H48N7O9P and a molecular weight of 681.73 g/mol. Its IUPAC name is 2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
PubChem CID140928626
Molecular FormulaC30H48N7O9P
Molecular Weight681.73 g/mol
Exact Mass681.33
IUPAC Name2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H48N7O9P/c1-7-20(8-2)13-43-28(40)18(5)35-47(42,36-19(6)29(41)44-14-21(9-3)10-4)45-15-23-25(38)26(39)30(16-31,46-23)24-12-11-22-27(32)33-17-34-37(22)24/h11-12,17-21,23,25-26,38-39H,7-10,13-15H2,1-6H3,(H2,32,33,34)(H2,35,36,42)/t18-,19-,23+,25+,26+,30-/m0/s1
InChIKeyNDJSENRQYTXKAX-ZJOJAZLMSA-N
XLogP2.19
TPSA232.65 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.73
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate with MolForge

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Related Compounds

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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
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Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The IUPAC name of 2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 140928626) is 2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.
What is the SMILES notation for 2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The canonical SMILES for 2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(N[C@@H](C)C(=O)OCC(CC)CC)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The InChIKey is NDJSENRQYTXKAX-ZJOJAZLMSA-N. The full InChI is InChI=1S/C30H48N7O9P/c1-7-20(8-2)13-43-28(40)18(5)35-47(42,36-19(6)29(41)44-14-21(9-3)10-4)45-15-23-25(38)26(39)30(16-31,46-23)24-12-11-22-27(32)33-17-34-37(22)24/h11-12,17-21,23,25-26,38-39H,7-10,13-15H2,1-6H3,(H2,32,33,34)(H2,35,36,42)/t18-,19-,23+,25+,26+,30-/m0/s1.
What are the key properties of 2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 681.73 g/mol, XLogP of 2.19, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (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-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 140928626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).