[(2R,3S,4R,5S)-5-amino-5-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate

C21H30N6O9 — CID 170064763

About [(2R,3S,4R,5S)-5-amino-5-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate

[(2R,3S,4R,5S)-5-amino-5-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate (PubChem CID 170064763) has the molecular formula C21H30N6O9 and a molecular weight of 510.50 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-amino-5-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-amino-5-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate
• PubChem CID: 170064763
• Molecular Formula: C21H30N6O9
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.21
• IUPAC Name: [(2R,3S,4R,5S)-5-amino-5-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate
• SMILES: CC(=O)OCOC(=O)OC[C@H]1O[C@@](N)(c2ccc3c(NC(=O)[C@@H](N)C(C)(C)C)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C21H30N6O9/c1-10(28)34-9-35-19(32)33-7-12-14(29)16(30)21(23,36-12)13-6-5-11-17(24-8-25-27(11)13)26-18(31)15(22)20(2,3)4/h5-6,8,12,14-16,29-30H,7,9,22-23H2,1-4H3,(H,24,25,26,31)/t12-,14-,15-,16-,21+/m1/s1
• InChIKey: UBOSZOLKSRCJKY-PACZODMPSA-N
• XLogP: -1.05
• TPSA: 222.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-amino-5-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate?

The IUPAC name of [(2R,3S,4R,5S)-5-amino-5-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate (CID 170064763) is [(2R,3S,4R,5S)-5-amino-5-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate.

What is the SMILES notation for [(2R,3S,4R,5S)-5-amino-5-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate?

The canonical SMILES for [(2R,3S,4R,5S)-5-amino-5-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate is CC(=O)OCOC(=O)OC[C@H]1O[C@@](N)(c2ccc3c(NC(=O)[C@@H](N)C(C)(C)C)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5S)-5-amino-5-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate?

The InChIKey is UBOSZOLKSRCJKY-PACZODMPSA-N. The full InChI is InChI=1S/C21H30N6O9/c1-10(28)34-9-35-19(32)33-7-12-14(29)16(30)21(23,36-12)13-6-5-11-17(24-8-25-27(11)13)26-18(31)15(22)20(2,3)4/h5-6,8,12,14-16,29-30H,7,9,22-23H2,1-4H3,(H,24,25,26,31)/t12-,14-,15-,16-,21+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-5-amino-5-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate?

[(2R,3S,4R,5S)-5-amino-5-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate has a molecular weight of 510.50 g/mol, XLogP of -1.05, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-amino-5-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxymethyl acetate is sourced from PubChem (CID 170064763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).