[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

C13H19N5O10P2 — CID 138525668

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 138525668) has the molecular formula C13H19N5O10P2 and a molecular weight of 467.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 138525668
• Molecular Formula: C13H19N5O10P2
• Molecular Weight: 467.27 g/mol
• Exact Mass: 467.06
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: C/N=C/[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C13H19N5O10P2/c1-15-5-13(9-3-2-7-12(14)16-6-17-18(7)9)11(20)10(19)8(27-13)4-26-30(24,25)28-29(21,22)23/h2-3,5-6,8,10-11,19-20H,4H2,1H3,(H,24,25)(H2,14,16,17)(H2,21,22,23)/b15-5+/t8-,10-,11-,13+/m1/s1
• InChIKey: VEVMQJVHQQFEPN-CZSULZCMSA-N
• XLogP: -1.45
• TPSA: 231.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	467.27
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate (CID 138525668) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate is C/N=C/[C@@]1(c2ccc3c(N)ncnn23)O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is VEVMQJVHQQFEPN-CZSULZCMSA-N. The full InChI is InChI=1S/C13H19N5O10P2/c1-15-5-13(9-3-2-7-12(14)16-6-17-18(7)9)11(20)10(19)8(27-13)4-26-30(24,25)28-29(21,22)23/h2-3,5-6,8,10-11,19-20H,4H2,1H3,(H,24,25)(H2,14,16,17)(H2,21,22,23)/b15-5+/t8-,10-,11-,13+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 467.27 g/mol, XLogP of -1.45, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 138525668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).