[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C25H38N3O11P — CID 59185451

IUPAC[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@@H](c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C25H38N3O11P/c1-23(2,3)21(30)34-13-37-40(33,38-14-35-22(31)24(4,5)6)36-12-18-19(29)25(7,32)20(39-18)17-9-8-16-15(26)10-11-27-28(16)17/h8-11,18-20,29,32H,12-14,26H2,1-7H3/t18-,19-,20+,25-/m1/s1
InChIKeyXFESYCDJRRHMQC-MVOHMCPASA-N
MW587.56 g/mol
LogP2.72
Rot. Bonds10

About [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 59185451) has the molecular formula C25H38N3O11P and a molecular weight of 587.56 g/mol. Its IUPAC name is [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID59185451
Molecular FormulaC25H38N3O11P
Molecular Weight587.56 g/mol
Exact Mass587.22
IUPAC Name[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@@H](c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C25H38N3O11P/c1-23(2,3)21(30)34-13-37-40(33,38-14-35-22(31)24(4,5)6)36-12-18-19(29)25(7,32)20(39-18)17-9-8-16-15(26)10-11-27-28(16)17/h8-11,18-20,29,32H,12-14,26H2,1-7H3/t18-,19-,20+,25-/m1/s1
InChIKeyXFESYCDJRRHMQC-MVOHMCPASA-N
XLogP2.72
TPSA190.37 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
CID 58039189
heptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 58039242
[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
CID 58059532
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 58059538
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 58069366
propan-2-yl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 58069376
(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58069382
[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 58069394
[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 58069398
ethyl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 58069406
heptyl (2S)-2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
CID 58195126
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 58195135

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 59185451) is [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)OC[C@H]1O[C@@H](c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1O.
What is the InChIKey of [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is XFESYCDJRRHMQC-MVOHMCPASA-N. The full InChI is InChI=1S/C25H38N3O11P/c1-23(2,3)21(30)34-13-37-40(33,38-14-35-22(31)24(4,5)6)36-12-18-19(29)25(7,32)20(39-18)17-9-8-16-15(26)10-11-27-28(16)17/h8-11,18-20,29,32H,12-14,26H2,1-7H3/t18-,19-,20+,25-/m1/s1.
What are the key properties of [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 587.56 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59185451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).