3-[(4aR,6S,7S)-7-fluoro-7-methyl-2-oxo-2-(propan-2-ylamino)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[1,2-b]pyridazin-8-amine

C15H21FN5O4P — CID 58039245

IUPAC3-[(4aR,6S,7S)-7-fluoro-7-methyl-2-oxo-2-(propan-2-ylamino)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[1,2-b]pyridazin-8-amine
SMILESCC(C)NP1(=O)OC[C@H]2O[C@@H](c3cnc4c(N)ccnn34)[C@](C)(F)C2O1
InChIInChI=1S/C15H21FN5O4P/c1-8(2)20-26(22)23-7-11-13(25-26)15(3,16)12(24-11)10-6-18-14-9(17)4-5-19-21(10)14/h4-6,8,11-13H,7,17H2,1-3H3,(H,20,22)/t11-,12+,13?,15+,26?/m1/s1
InChIKeyFGJJYVHXUKOZOH-GMBFPYSOSA-N
MW385.34 g/mol
LogP2.00
Rot. Bonds3

About 3-[(4aR,6S,7S)-7-fluoro-7-methyl-2-oxo-2-(propan-2-ylamino)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[1,2-b]pyridazin-8-amine

3-[(4aR,6S,7S)-7-fluoro-7-methyl-2-oxo-2-(propan-2-ylamino)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[1,2-b]pyridazin-8-amine (PubChem CID 58039245) has the molecular formula C15H21FN5O4P and a molecular weight of 385.34 g/mol. Its IUPAC name is 3-[(4aR,6S,7S)-7-fluoro-7-methyl-2-oxo-2-(propan-2-ylamino)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[1,2-b]pyridazin-8-amine.

Molecular Properties

Compound Name3-[(4aR,6S,7S)-7-fluoro-7-methyl-2-oxo-2-(propan-2-ylamino)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[1,2-b]pyridazin-8-amine
PubChem CID58039245
Molecular FormulaC15H21FN5O4P
Molecular Weight385.34 g/mol
Exact Mass385.13
IUPAC Name3-[(4aR,6S,7S)-7-fluoro-7-methyl-2-oxo-2-(propan-2-ylamino)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[1,2-b]pyridazin-8-amine
SMILESCC(C)NP1(=O)OC[C@H]2O[C@@H](c3cnc4c(N)ccnn34)[C@](C)(F)C2O1
InChIInChI=1S/C15H21FN5O4P/c1-8(2)20-26(22)23-7-11-13(25-26)15(3,16)12(24-11)10-6-18-14-9(17)4-5-19-21(10)14/h4-6,8,11-13H,7,17H2,1-3H3,(H,20,22)/t11-,12+,13?,15+,26?/m1/s1
InChIKeyFGJJYVHXUKOZOH-GMBFPYSOSA-N
XLogP2.00
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,6S,7S)-7-fluoro-7-methyl-2-oxo-2-(propan-2-ylamino)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[1,2-b]pyridazin-8-amine?
The IUPAC name of 3-[(4aR,6S,7S)-7-fluoro-7-methyl-2-oxo-2-(propan-2-ylamino)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[1,2-b]pyridazin-8-amine (CID 58039245) is 3-[(4aR,6S,7S)-7-fluoro-7-methyl-2-oxo-2-(propan-2-ylamino)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[1,2-b]pyridazin-8-amine.
What is the SMILES notation for 3-[(4aR,6S,7S)-7-fluoro-7-methyl-2-oxo-2-(propan-2-ylamino)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[1,2-b]pyridazin-8-amine?
The canonical SMILES for 3-[(4aR,6S,7S)-7-fluoro-7-methyl-2-oxo-2-(propan-2-ylamino)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[1,2-b]pyridazin-8-amine is CC(C)NP1(=O)OC[C@H]2O[C@@H](c3cnc4c(N)ccnn34)[C@](C)(F)C2O1.
What is the InChIKey of 3-[(4aR,6S,7S)-7-fluoro-7-methyl-2-oxo-2-(propan-2-ylamino)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[1,2-b]pyridazin-8-amine?
The InChIKey is FGJJYVHXUKOZOH-GMBFPYSOSA-N. The full InChI is InChI=1S/C15H21FN5O4P/c1-8(2)20-26(22)23-7-11-13(25-26)15(3,16)12(24-11)10-6-18-14-9(17)4-5-19-21(10)14/h4-6,8,11-13H,7,17H2,1-3H3,(H,20,22)/t11-,12+,13?,15+,26?/m1/s1.
What are the key properties of 3-[(4aR,6S,7S)-7-fluoro-7-methyl-2-oxo-2-(propan-2-ylamino)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[1,2-b]pyridazin-8-amine?
3-[(4aR,6S,7S)-7-fluoro-7-methyl-2-oxo-2-(propan-2-ylamino)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[1,2-b]pyridazin-8-amine has a molecular weight of 385.34 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,6S,7S)-7-fluoro-7-methyl-2-oxo-2-(propan-2-ylamino)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[1,2-b]pyridazin-8-amine is sourced from PubChem (CID 58039245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).