[[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C21H24Cl2N4O7P2 — CID 170403027

IUPAC[[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@@H]1CO[C@H](c2ccc3c(N[C@H]4CCc5cc(Cl)ccc54)nc(Cl)nn23)C1
InChIInChI=1S/C21H24Cl2N4O7P2/c22-14-2-3-15-13(8-14)1-4-16(15)24-20-18-6-5-17(27(18)26-21(23)25-20)19-7-12(9-33-19)10-34-36(31,32)11-35(28,29)30/h2-3,5-6,8,12,16,19H,1,4,7,9-11H2,(H,31,32)(H,24,25,26)(H2,28,29,30)/t12-,16-,19-/m0/s1
InChIKeyHAVBWGVIEZNORC-UVIMBBFXSA-N
MW577.30 g/mol
LogP4.55
Rot. Bonds8

About [[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 170403027) has the molecular formula C21H24Cl2N4O7P2 and a molecular weight of 577.30 g/mol. Its IUPAC name is [[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID170403027
Molecular FormulaC21H24Cl2N4O7P2
Molecular Weight577.30 g/mol
Exact Mass576.05
IUPAC Name[[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC[C@@H]1CO[C@H](c2ccc3c(N[C@H]4CCc5cc(Cl)ccc54)nc(Cl)nn23)C1
InChIInChI=1S/C21H24Cl2N4O7P2/c22-14-2-3-15-13(8-14)1-4-16(15)24-20-18-6-5-17(27(18)26-21(23)25-20)19-7-12(9-33-19)10-34-36(31,32)11-35(28,29)30/h2-3,5-6,8,12,16,19H,1,4,7,9-11H2,(H,31,32)(H,24,25,26)(H2,28,29,30)/t12-,16-,19-/m0/s1
InChIKeyHAVBWGVIEZNORC-UVIMBBFXSA-N
XLogP4.55
TPSA155.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.30
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 170403027) is [[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC[C@@H]1CO[C@H](c2ccc3c(N[C@H]4CCc5cc(Cl)ccc54)nc(Cl)nn23)C1.
What is the InChIKey of [[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is HAVBWGVIEZNORC-UVIMBBFXSA-N. The full InChI is InChI=1S/C21H24Cl2N4O7P2/c22-14-2-3-15-13(8-14)1-4-16(15)24-20-18-6-5-17(27(18)26-21(23)25-20)19-7-12(9-33-19)10-34-36(31,32)11-35(28,29)30/h2-3,5-6,8,12,16,19H,1,4,7,9-11H2,(H,31,32)(H,24,25,26)(H2,28,29,30)/t12-,16-,19-/m0/s1.
What are the key properties of [[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 577.30 g/mol, XLogP of 4.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S,5S)-5-[2-chloro-4-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 170403027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).