[[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

C13H17N5O12P3- — CID 170676918

About [[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

[[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 170676918) has the molecular formula C13H17N5O12P3- and a molecular weight of 528.22 g/mol. Its IUPAC name is [[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 170676918
• Molecular Formula: C13H17N5O12P3-
• Molecular Weight: 528.22 g/mol
• Exact Mass: 528.01
• IUPAC Name: [[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: N#C[C@@]1(c2ccc3c(N)ncnn23)C[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)[C@H](O)C1O
• InChI: InChI=1S/C13H18N5O12P3/c14-5-13(9-2-1-8-12(15)16-6-17-18(8)9)3-7(10(19)11(13)20)4-28-32(24,25)30-33(26,27)29-31(21,22)23/h1-2,6-7,10-11,19-20H,3-4H2,(H,24,25)(H,26,27)(H2,15,16,17)(H2,21,22,23)/p-1/t7-,10+,11?,13-/m1/s1
• InChIKey: LIBRZSJKOHJWLO-CQRMKTPLSA-M
• XLogP: -1.47
• TPSA: 283.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.22
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 170676918) is [[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is N#C[C@@]1(c2ccc3c(N)ncnn23)C[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)[C@H](O)C1O.

What is the InChIKey of [[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is LIBRZSJKOHJWLO-CQRMKTPLSA-M. The full InChI is InChI=1S/C13H18N5O12P3/c14-5-13(9-2-1-8-12(15)16-6-17-18(8)9)3-7(10(19)11(13)20)4-28-32(24,25)30-33(26,27)29-31(21,22)23/h1-2,6-7,10-11,19-20H,3-4H2,(H,24,25)(H,26,27)(H2,15,16,17)(H2,21,22,23)/p-1/t7-,10+,11?,13-/m1/s1.

What are the key properties of [[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

[[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 528.22 g/mol, XLogP of -1.47, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(1R,2S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 170676918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).