[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phosphanyloxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate

C13H18N4O10P2 — CID 170229860

About [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phosphanyloxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate

[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phosphanyloxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate (PubChem CID 170229860) has the molecular formula C13H18N4O10P2 and a molecular weight of 452.25 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phosphanyloxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phosphanyloxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate
• PubChem CID: 170229860
• Molecular Formula: C13H18N4O10P2
• Molecular Weight: 452.25 g/mol
• Exact Mass: 452.05
• IUPAC Name: [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phosphanyloxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate
• SMILES: [H]/N=c1/c2ccc([C@@H]3O[C@H](COC(=O)O)[C@@H](O)[C@H]3O)n2ncn1COP(=O)(O)OP
• InChI: InChI=1S/C13H18N4O10P2/c14-12-7-2-1-6(11-10(19)9(18)8(26-11)3-24-13(20)21)17(7)15-4-16(12)5-25-29(22,23)27-28/h1-2,4,8-11,14,18-19H,3,5,28H2,(H,20,21)(H,22,23)/b14-12-/t8-,9-,10-,11+/m1/s1
• InChIKey: XYQJPXROZTXNLP-BQBKXROTSA-N
• XLogP: -0.65
• TPSA: 198.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.25
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phosphanyloxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate?

The IUPAC name of [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phosphanyloxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate (CID 170229860) is [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phosphanyloxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate.

What is the SMILES notation for [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phosphanyloxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate?

The canonical SMILES for [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phosphanyloxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate is [H]/N=c1/c2ccc([C@@H]3O[C@H](COC(=O)O)[C@@H](O)[C@H]3O)n2ncn1COP(=O)(O)OP.

What is the InChIKey of [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phosphanyloxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate?

The InChIKey is XYQJPXROZTXNLP-BQBKXROTSA-N. The full InChI is InChI=1S/C13H18N4O10P2/c14-12-7-2-1-6(11-10(19)9(18)8(26-11)3-24-13(20)21)17(7)15-4-16(12)5-25-29(22,23)27-28/h1-2,4,8-11,14,18-19H,3,5,28H2,(H,20,21)(H,22,23)/b14-12-/t8-,9-,10-,11+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phosphanyloxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate?

[(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phosphanyloxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate has a molecular weight of 452.25 g/mol, XLogP of -0.65, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-3,4-dihydroxy-5-[3-[[hydroxy(phosphanyloxy)phosphoryl]oxymethyl]-4-iminopyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl hydrogen carbonate is sourced from PubChem (CID 170229860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).