cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate

C25H34N6O8 — CID 169043012

About cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate

cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate (PubChem CID 169043012) has the molecular formula C25H34N6O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate.

Molecular Properties

• Compound Name: cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate
• PubChem CID: 169043012
• Molecular Formula: C25H34N6O8
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.24
• IUPAC Name: cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate
• SMILES: C[C@@H](OC(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)[C@@H](C(=O)OCC1CCCC1)N(C)C
• InChI: InChI=1S/C25H34N6O8/c1-14(19(30(2)3)23(34)36-10-15-6-4-5-7-15)38-24(35)37-11-17-20(32)21(33)25(12-26,39-17)18-9-8-16-22(27)28-13-29-31(16)18/h8-9,13-15,17,19-21,32-33H,4-7,10-11H2,1-3H3,(H2,27,28,29)/t14-,17-,19+,20-,21-,25+/m1/s1
• InChIKey: IHMJCCUNRMBDOK-CUFWVZFJSA-N
• XLogP: 0.36
• TPSA: 194.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate?

The IUPAC name of cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate (CID 169043012) is cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate.

What is the SMILES notation for cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate?

The canonical SMILES for cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate is C[C@@H](OC(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)[C@@H](C(=O)OCC1CCCC1)N(C)C.

What is the InChIKey of cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate?

The InChIKey is IHMJCCUNRMBDOK-CUFWVZFJSA-N. The full InChI is InChI=1S/C25H34N6O8/c1-14(19(30(2)3)23(34)36-10-15-6-4-5-7-15)38-24(35)37-11-17-20(32)21(33)25(12-26,39-17)18-9-8-16-22(27)28-13-29-31(16)18/h8-9,13-15,17,19-21,32-33H,4-7,10-11H2,1-3H3,(H2,27,28,29)/t14-,17-,19+,20-,21-,25+/m1/s1.

What are the key properties of cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate?

cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate has a molecular weight of 546.58 g/mol, XLogP of 0.36, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentylmethyl (2S,3R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxycarbonyloxy]-2-(dimethylamino)butanoate is sourced from PubChem (CID 169043012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).