pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate

C18H23N5O6 — CID 168841133

About pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate

pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate (PubChem CID 168841133) has the molecular formula C18H23N5O6 and a molecular weight of 407.42 g/mol. Its IUPAC name is pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate.

Molecular Properties

• Compound Name: pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
• PubChem CID: 168841133
• Molecular Formula: C18H23N5O6
• Molecular Weight: 407.42 g/mol
• Exact Mass: 407.18
• IUPAC Name: pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
• SMILES: [2H]C([2H])(O)[C@H]1O[C@@](C#N)(c2ccc3c(NC(=O)OCCCCC)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H23N5O6/c1-2-3-4-7-28-17(27)22-16-11-5-6-13(23(11)21-10-20-16)18(9-19)15(26)14(25)12(8-24)29-18/h5-6,10,12,14-15,24-26H,2-4,7-8H2,1H3,(H,20,21,22,27)/t12-,14-,15-,18+/m1/s1/i8D2
• InChIKey: KVRKTRHVICJFAJ-XIGAXWTFSA-N
• XLogP: 0.30
• TPSA: 162.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.42
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?

The IUPAC name of pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate (CID 168841133) is pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate.

What is the SMILES notation for pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?

The canonical SMILES for pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate is [2H]C([2H])(O)[C@H]1O[C@@](C#N)(c2ccc3c(NC(=O)OCCCCC)ncnn23)[C@H](O)[C@@H]1O.

What is the InChIKey of pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?

The InChIKey is KVRKTRHVICJFAJ-XIGAXWTFSA-N. The full InChI is InChI=1S/C18H23N5O6/c1-2-3-4-7-28-17(27)22-16-11-5-6-13(23(11)21-10-20-16)18(9-19)15(26)14(25)12(8-24)29-18/h5-6,10,12,14-15,24-26H,2-4,7-8H2,1H3,(H,20,21,22,27)/t12-,14-,15-,18+/m1/s1/i8D2.

What are the key properties of pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?

pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate has a molecular weight of 407.42 g/mol, XLogP of 0.30, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate is sourced from PubChem (CID 168841133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).