(2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid

C16H23N6O8P — CID 166808506

About (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid

(2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid (PubChem CID 166808506) has the molecular formula C16H23N6O8P and a molecular weight of 458.37 g/mol. Its IUPAC name is (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
• PubChem CID: 166808506
• Molecular Formula: C16H23N6O8P
• Molecular Weight: 458.37 g/mol
• Exact Mass: 458.13
• IUPAC Name: (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
• SMILES: C=NC[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)N[C@@H](C)C(=O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C16H23N6O8P/c1-8(15(25)26)21-31(27,28)29-5-10-12(23)13(24)16(30-10,6-18-2)11-4-3-9-14(17)19-7-20-22(9)11/h3-4,7-8,10,12-13,23-24H,2,5-6H2,1H3,(H,25,26)(H2,17,19,20)(H2,21,27,28)/t8-,10+,12+,13+,16-/m0/s1
• InChIKey: VGBIRUFFKVLCEN-PHVBXJGCSA-N
• XLogP: -1.49
• TPSA: 214.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	458.37
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid (CID 166808506) is (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid is C=NC[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)N[C@@H](C)C(=O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?

The InChIKey is VGBIRUFFKVLCEN-PHVBXJGCSA-N. The full InChI is InChI=1S/C16H23N6O8P/c1-8(15(25)26)21-31(27,28)29-5-10-12(23)13(24)16(30-10,6-18-2)11-4-3-9-14(17)19-7-20-22(9)11/h3-4,7-8,10,12-13,23-24H,2,5-6H2,1H3,(H,25,26)(H2,17,19,20)(H2,21,27,28)/t8-,10+,12+,13+,16-/m0/s1.

What are the key properties of (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid?

(2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid has a molecular weight of 458.37 g/mol, XLogP of -1.49, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[(methylideneamino)methyl]oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 166808506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).