7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine

C12H17FN5O5P — CID 66828126

IUPAC7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(F)[C@@H]1OP(=O)(O)OC[C@H]1O[C@H](C)c1cnc2c(N)ncnn12
InChIInChI=1S/C12H17FN5O5P/c1-6(13)10-9(4-21-24(19,20)23-10)22-7(2)8-3-15-12-11(14)16-5-17-18(8)12/h3,5-7,9-10H,4H2,1-2H3,(H,19,20)(H2,14,16,17)/t6?,7-,9-,10+/m1/s1
InChIKeyLYYXKBLJPCDJCT-XNWUYTQLSA-N
MW361.27 g/mol
LogP1.03
Rot. Bonds4

About 7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine

7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 66828126) has the molecular formula C12H17FN5O5P and a molecular weight of 361.27 g/mol. Its IUPAC name is 7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine
PubChem CID66828126
Molecular FormulaC12H17FN5O5P
Molecular Weight361.27 g/mol
Exact Mass361.10
IUPAC Name7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(F)[C@@H]1OP(=O)(O)OC[C@H]1O[C@H](C)c1cnc2c(N)ncnn12
InChIInChI=1S/C12H17FN5O5P/c1-6(13)10-9(4-21-24(19,20)23-10)22-7(2)8-3-15-12-11(14)16-5-17-18(8)12/h3,5-7,9-10H,4H2,1-2H3,(H,19,20)(H2,14,16,17)/t6?,7-,9-,10+/m1/s1
InChIKeyLYYXKBLJPCDJCT-XNWUYTQLSA-N
XLogP1.03
TPSA134.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine (CID 66828126) is 7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine is CC(F)[C@@H]1OP(=O)(O)OC[C@H]1O[C@H](C)c1cnc2c(N)ncnn12.
What is the InChIKey of 7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is LYYXKBLJPCDJCT-XNWUYTQLSA-N. The full InChI is InChI=1S/C12H17FN5O5P/c1-6(13)10-9(4-21-24(19,20)23-10)22-7(2)8-3-15-12-11(14)16-5-17-18(8)12/h3,5-7,9-10H,4H2,1-2H3,(H,19,20)(H2,14,16,17)/t6?,7-,9-,10+/m1/s1.
What are the key properties of 7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine?
7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 361.27 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 66828126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).