buta-1,3-diene;methyl 2-[[[(5R)-5-[2-amino-6-(2-methylsulfanylhydrazinyl)-7,8-dihydropurin-9-yl]-4-methyloxolan-2-yl]methoxy-[(4-chlorophenoxy)methyl]phosphanyl]amino]-2-methylpropanoate;2-methylbut-2-ene

C33H52ClN8O5PS — CID 143327874

About buta-1,3-diene;methyl 2-[[[(5R)-5-[2-amino-6-(2-methylsulfanylhydrazinyl)-7,8-dihydropurin-9-yl]-4-methyloxolan-2-yl]methoxy-[(4-chlorophenoxy)methyl]phosphanyl]amino]-2-methylpropanoate;2-methylbut-2-ene

buta-1,3-diene;methyl 2-[[[(5R)-5-[2-amino-6-(2-methylsulfanylhydrazinyl)-7,8-dihydropurin-9-yl]-4-methyloxolan-2-yl]methoxy-[(4-chlorophenoxy)methyl]phosphanyl]amino]-2-methylpropanoate;2-methylbut-2-ene (PubChem CID 143327874) has the molecular formula C33H52ClN8O5PS and a molecular weight of 739.32 g/mol. Its IUPAC name is buta-1,3-diene;methyl 2-[[[(5R)-5-[2-amino-6-(2-methylsulfanylhydrazinyl)-7,8-dihydropurin-9-yl]-4-methyloxolan-2-yl]methoxy-[(4-chlorophenoxy)methyl]phosphanyl]amino]-2-methylpropanoate;2-methylbut-2-ene.

Molecular Properties

• Compound Name: buta-1,3-diene;methyl 2-[[[(5R)-5-[2-amino-6-(2-methylsulfanylhydrazinyl)-7,8-dihydropurin-9-yl]-4-methyloxolan-2-yl]methoxy-[(4-chlorophenoxy)methyl]phosphanyl]amino]-2-methylpropanoate;2-methylbut-2-ene
• PubChem CID: 143327874
• Molecular Formula: C33H52ClN8O5PS
• Molecular Weight: 739.32 g/mol
• Exact Mass: 738.32
• IUPAC Name: buta-1,3-diene;methyl 2-[[[(5R)-5-[2-amino-6-(2-methylsulfanylhydrazinyl)-7,8-dihydropurin-9-yl]-4-methyloxolan-2-yl]methoxy-[(4-chlorophenoxy)methyl]phosphanyl]amino]-2-methylpropanoate;2-methylbut-2-ene
• SMILES: C=CC=C.CC=C(C)C.COC(=O)C(C)(C)NP(COc1ccc(Cl)cc1)OCC1CC(C)[C@H](N2CNc3c(NNSC)nc(N)nc32)O1
• InChI: InChI=1S/C24H36ClN8O5PS.C5H10.C4H6/c1-14-10-17(38-21(14)33-12-27-18-19(30-32-40-5)28-23(26)29-20(18)33)11-37-39(31-24(2,3)22(34)35-4)13-36-16-8-6-15(25)7-9-16;1-4-5(2)3;1-3-4-2/h6-9,14,17,21,27,31-32H,10-13H2,1-5H3,(H3,26,28,29,30);4H,1-3H3;3-4H,1-2H2/t14?,17?,21-,39?;;/m1../s1
• InChIKey: CELVNNNYPGXCDD-IMXLFGSQSA-N
• XLogP: 7.08
• TPSA: 157.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.32
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;methyl 2-[[[(5R)-5-[2-amino-6-(2-methylsulfanylhydrazinyl)-7,8-dihydropurin-9-yl]-4-methyloxolan-2-yl]methoxy-[(4-chlorophenoxy)methyl]phosphanyl]amino]-2-methylpropanoate;2-methylbut-2-ene?

The IUPAC name of buta-1,3-diene;methyl 2-[[[(5R)-5-[2-amino-6-(2-methylsulfanylhydrazinyl)-7,8-dihydropurin-9-yl]-4-methyloxolan-2-yl]methoxy-[(4-chlorophenoxy)methyl]phosphanyl]amino]-2-methylpropanoate;2-methylbut-2-ene (CID 143327874) is buta-1,3-diene;methyl 2-[[[(5R)-5-[2-amino-6-(2-methylsulfanylhydrazinyl)-7,8-dihydropurin-9-yl]-4-methyloxolan-2-yl]methoxy-[(4-chlorophenoxy)methyl]phosphanyl]amino]-2-methylpropanoate;2-methylbut-2-ene.

What is the SMILES notation for buta-1,3-diene;methyl 2-[[[(5R)-5-[2-amino-6-(2-methylsulfanylhydrazinyl)-7,8-dihydropurin-9-yl]-4-methyloxolan-2-yl]methoxy-[(4-chlorophenoxy)methyl]phosphanyl]amino]-2-methylpropanoate;2-methylbut-2-ene?

The canonical SMILES for buta-1,3-diene;methyl 2-[[[(5R)-5-[2-amino-6-(2-methylsulfanylhydrazinyl)-7,8-dihydropurin-9-yl]-4-methyloxolan-2-yl]methoxy-[(4-chlorophenoxy)methyl]phosphanyl]amino]-2-methylpropanoate;2-methylbut-2-ene is C=CC=C.CC=C(C)C.COC(=O)C(C)(C)NP(COc1ccc(Cl)cc1)OCC1CC(C)[C@H](N2CNc3c(NNSC)nc(N)nc32)O1.

What is the InChIKey of buta-1,3-diene;methyl 2-[[[(5R)-5-[2-amino-6-(2-methylsulfanylhydrazinyl)-7,8-dihydropurin-9-yl]-4-methyloxolan-2-yl]methoxy-[(4-chlorophenoxy)methyl]phosphanyl]amino]-2-methylpropanoate;2-methylbut-2-ene?

The InChIKey is CELVNNNYPGXCDD-IMXLFGSQSA-N. The full InChI is InChI=1S/C24H36ClN8O5PS.C5H10.C4H6/c1-14-10-17(38-21(14)33-12-27-18-19(30-32-40-5)28-23(26)29-20(18)33)11-37-39(31-24(2,3)22(34)35-4)13-36-16-8-6-15(25)7-9-16;1-4-5(2)3;1-3-4-2/h6-9,14,17,21,27,31-32H,10-13H2,1-5H3,(H3,26,28,29,30);4H,1-3H3;3-4H,1-2H2/t14?,17?,21-,39?;;/m1../s1.

What are the key properties of buta-1,3-diene;methyl 2-[[[(5R)-5-[2-amino-6-(2-methylsulfanylhydrazinyl)-7,8-dihydropurin-9-yl]-4-methyloxolan-2-yl]methoxy-[(4-chlorophenoxy)methyl]phosphanyl]amino]-2-methylpropanoate;2-methylbut-2-ene?

buta-1,3-diene;methyl 2-[[[(5R)-5-[2-amino-6-(2-methylsulfanylhydrazinyl)-7,8-dihydropurin-9-yl]-4-methyloxolan-2-yl]methoxy-[(4-chlorophenoxy)methyl]phosphanyl]amino]-2-methylpropanoate;2-methylbut-2-ene has a molecular weight of 739.32 g/mol, XLogP of 7.08, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;methyl 2-[[[(5R)-5-[2-amino-6-(2-methylsulfanylhydrazinyl)-7,8-dihydropurin-9-yl]-4-methyloxolan-2-yl]methoxy-[(4-chlorophenoxy)methyl]phosphanyl]amino]-2-methylpropanoate;2-methylbut-2-ene is sourced from PubChem (CID 143327874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).