[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate

C32H40N5O9P — CID 58059527

IUPAC[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1[C@@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@]1(C)O
InChIInChI=1S/C32H40N5O9P/c1-20(2)29(38)44-28-26(45-32(19-33,31(28,4)40)27-15-14-25-24(34)16-17-35-37(25)27)18-42-47(41,46-23-12-6-5-7-13-23)36-21(3)30(39)43-22-10-8-9-11-22/h5-7,12-17,20-22,26,28,40H,8-11,18,34H2,1-4H3,(H,36,41)/t21-,26+,28+,31+,32-,47?/m0/s1
InChIKeyMRTPHYVIUMDIKX-PICWOSIMSA-N
MW669.67 g/mol
LogP4.02
Rot. Bonds12

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate (PubChem CID 58059527) has the molecular formula C32H40N5O9P and a molecular weight of 669.67 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
PubChem CID58059527
Molecular FormulaC32H40N5O9P
Molecular Weight669.67 g/mol
Exact Mass669.26
IUPAC Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1[C@@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@]1(C)O
InChIInChI=1S/C32H40N5O9P/c1-20(2)29(38)44-28-26(45-32(19-33,31(28,4)40)27-15-14-25-24(34)16-17-35-37(25)27)18-42-47(41,46-23-12-6-5-7-13-23)36-21(3)30(39)43-22-10-8-9-11-22/h5-7,12-17,20-22,26,28,40H,8-11,18,34H2,1-4H3,(H,36,41)/t21-,26+,28+,31+,32-,47?/m0/s1
InChIKeyMRTPHYVIUMDIKX-PICWOSIMSA-N
XLogP4.02
TPSA196.73 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.67
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate (CID 58059527) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@@H]1[C@@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCC2)Oc2ccccc2)O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@]1(C)O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?
The InChIKey is MRTPHYVIUMDIKX-PICWOSIMSA-N. The full InChI is InChI=1S/C32H40N5O9P/c1-20(2)29(38)44-28-26(45-32(19-33,31(28,4)40)27-15-14-25-24(34)16-17-35-37(25)27)18-42-47(41,46-23-12-6-5-7-13-23)36-21(3)30(39)43-22-10-8-9-11-22/h5-7,12-17,20-22,26,28,40H,8-11,18,34H2,1-4H3,(H,36,41)/t21-,26+,28+,31+,32-,47?/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate has a molecular weight of 669.67 g/mol, XLogP of 4.02, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 58059527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).