benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate

C31H36ClN6O9P — CID 162667662

IUPACbenzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@H]1O[C@@H](c2cc(Cl)c3c(N)ncnn23)[C@H](O)[C@@H]1O)C(=O)OCc1ccccc1
InChIInChI=1S/C31H36ClN6O9P/c1-18(30(41)44-14-20-9-5-3-6-10-20)36-48(43,37-19(2)31(42)45-15-21-11-7-4-8-12-21)46-16-24-26(39)27(40)28(47-24)23-13-22(32)25-29(33)34-17-35-38(23)25/h3-13,17-19,24,26-28,39-40H,14-16H2,1-2H3,(H2,33,34,35)(H2,36,37,43)/t18-,19-,24+,26+,27+,28-/m0/s1
InChIKeyBDGNQVUGBRTLGL-CGJSZKQNSA-N
MW703.09 g/mol
LogP2.69
Rot. Bonds14

About benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate

benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 162667662) has the molecular formula C31H36ClN6O9P and a molecular weight of 703.09 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
PubChem CID162667662
Molecular FormulaC31H36ClN6O9P
Molecular Weight703.09 g/mol
Exact Mass702.20
IUPAC Namebenzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@H]1O[C@@H](c2cc(Cl)c3c(N)ncnn23)[C@H](O)[C@@H]1O)C(=O)OCc1ccccc1
InChIInChI=1S/C31H36ClN6O9P/c1-18(30(41)44-14-20-9-5-3-6-10-20)36-48(43,37-19(2)31(42)45-15-21-11-7-4-8-12-21)46-16-24-26(39)27(40)28(47-24)23-13-22(32)25-29(33)34-17-35-38(23)25/h3-13,17-19,24,26-28,39-40H,14-16H2,1-2H3,(H2,33,34,35)(H2,36,37,43)/t18-,19-,24+,26+,27+,28-/m0/s1
InChIKeyBDGNQVUGBRTLGL-CGJSZKQNSA-N
XLogP2.69
TPSA208.86 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.09
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 162667662) is benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate is C[C@H](NP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)OC[C@H]1O[C@@H](c2cc(Cl)c3c(N)ncnn23)[C@H](O)[C@@H]1O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?
The InChIKey is BDGNQVUGBRTLGL-CGJSZKQNSA-N. The full InChI is InChI=1S/C31H36ClN6O9P/c1-18(30(41)44-14-20-9-5-3-6-10-20)36-48(43,37-19(2)31(42)45-15-21-11-7-4-8-12-21)46-16-24-26(39)27(40)28(47-24)23-13-22(32)25-29(33)34-17-35-38(23)25/h3-13,17-19,24,26-28,39-40H,14-16H2,1-2H3,(H2,33,34,35)(H2,36,37,43)/t18-,19-,24+,26+,27+,28-/m0/s1.
What are the key properties of benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate?
benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 703.09 g/mol, XLogP of 2.69, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 162667662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).