S-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C24H39N4O8PS2 — CID 155278853

IUPACS-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCO[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCSC(=O)C(C)(C)C)[C@@H](O)Cc1ccc2c(N)ncnn12
InChIInChI=1S/C24H39N4O8PS2/c1-23(2,3)21(30)38-11-10-34-37(32,36-15-39-22(31)24(4,5)6)35-13-19(33-7)18(29)12-16-8-9-17-20(25)26-14-27-28(16)17/h8-9,14,18-19,29H,10-13,15H2,1-7H3,(H2,25,26,27)/t18-,19+,37?/m0/s1
InChIKeyIDVVFTZGJBESJQ-LIRMPQSYSA-N
MW606.70 g/mol
LogP3.96
Rot. Bonds14

About S-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 155278853) has the molecular formula C24H39N4O8PS2 and a molecular weight of 606.70 g/mol. Its IUPAC name is S-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID155278853
Molecular FormulaC24H39N4O8PS2
Molecular Weight606.70 g/mol
Exact Mass606.19
IUPAC NameS-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCO[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCSC(=O)C(C)(C)C)[C@@H](O)Cc1ccc2c(N)ncnn12
InChIInChI=1S/C24H39N4O8PS2/c1-23(2,3)21(30)38-11-10-34-37(32,36-15-39-22(31)24(4,5)6)35-13-19(33-7)18(29)12-16-8-9-17-20(25)26-14-27-28(16)17/h8-9,14,18-19,29H,10-13,15H2,1-7H3,(H2,25,26,27)/t18-,19+,37?/m0/s1
InChIKeyIDVVFTZGJBESJQ-LIRMPQSYSA-N
XLogP3.96
TPSA164.57 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze S-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 155278853) is S-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is CO[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCSC(=O)C(C)(C)C)[C@@H](O)Cc1ccc2c(N)ncnn12.
What is the InChIKey of S-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is IDVVFTZGJBESJQ-LIRMPQSYSA-N. The full InChI is InChI=1S/C24H39N4O8PS2/c1-23(2,3)21(30)38-11-10-34-37(32,36-15-39-22(31)24(4,5)6)35-13-19(33-7)18(29)12-16-8-9-17-20(25)26-14-27-28(16)17/h8-9,14,18-19,29H,10-13,15H2,1-7H3,(H2,25,26,27)/t18-,19+,37?/m0/s1.
What are the key properties of S-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
S-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 606.70 g/mol, XLogP of 3.96, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-2-methoxybutoxy]-(2,2-dimethylpropanoylsulfanylmethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 155278853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).