methyl 5-[2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-ethoxycarbonyl-3-oxobutyl]-2-phenylbenzoate

C46H52ClN5O13 — CID 160638301

About methyl 5-[2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-ethoxycarbonyl-3-oxobutyl]-2-phenylbenzoate

methyl 5-[2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-ethoxycarbonyl-3-oxobutyl]-2-phenylbenzoate (PubChem CID 160638301) has the molecular formula C46H52ClN5O13 and a molecular weight of 918.40 g/mol. Its IUPAC name is methyl 5-[2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-ethoxycarbonyl-3-oxobutyl]-2-phenylbenzoate.

Molecular Properties

• Compound Name: methyl 5-[2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-ethoxycarbonyl-3-oxobutyl]-2-phenylbenzoate
• PubChem CID: 160638301
• Molecular Formula: C46H52ClN5O13
• Molecular Weight: 918.40 g/mol
• Exact Mass: 917.33
• IUPAC Name: methyl 5-[2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-ethoxycarbonyl-3-oxobutyl]-2-phenylbenzoate
• SMILES: C#C[C@@]1(C)[C@@H](COC(Cc2ccc(-c3ccccc3)c(C(=O)OC)c2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O
• InChI: InChI=1S/C46H52ClN5O13/c1-13-45(11)32(24-61-46(26(3)53,39(56)60-14-2)23-28-20-21-30(29-18-16-15-17-19-29)31(22-28)38(55)59-12)63-37(34(45)62-27(4)54)51-25-48-33-35(51)49-40(47)50-36(33)52(41(57)64-43(5,6)7)42(58)65-44(8,9)10/h1,15-22,25,32,34,37H,14,23-24H2,2-12H3/t32-,34+,37-,45+,46?/m1/s1
• InChIKey: ITMZHNHXDFDBJI-SSWORISDSA-N
• XLogP: 7.23
• TPSA: 213.87 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.40
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-ethoxycarbonyl-3-oxobutyl]-2-phenylbenzoate?

The IUPAC name of methyl 5-[2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-ethoxycarbonyl-3-oxobutyl]-2-phenylbenzoate (CID 160638301) is methyl 5-[2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-ethoxycarbonyl-3-oxobutyl]-2-phenylbenzoate.

What is the SMILES notation for methyl 5-[2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-ethoxycarbonyl-3-oxobutyl]-2-phenylbenzoate?

The canonical SMILES for methyl 5-[2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-ethoxycarbonyl-3-oxobutyl]-2-phenylbenzoate is C#C[C@@]1(C)[C@@H](COC(Cc2ccc(-c3ccccc3)c(C(=O)OC)c2)(C(C)=O)C(=O)OCC)O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]1OC(C)=O.

What is the InChIKey of methyl 5-[2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-ethoxycarbonyl-3-oxobutyl]-2-phenylbenzoate?

The InChIKey is ITMZHNHXDFDBJI-SSWORISDSA-N. The full InChI is InChI=1S/C46H52ClN5O13/c1-13-45(11)32(24-61-46(26(3)53,39(56)60-14-2)23-28-20-21-30(29-18-16-15-17-19-29)31(22-28)38(55)59-12)63-37(34(45)62-27(4)54)51-25-48-33-35(51)49-40(47)50-36(33)52(41(57)64-43(5,6)7)42(58)65-44(8,9)10/h1,15-22,25,32,34,37H,14,23-24H2,2-12H3/t32-,34+,37-,45+,46?/m1/s1.

What are the key properties of methyl 5-[2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-ethoxycarbonyl-3-oxobutyl]-2-phenylbenzoate?

methyl 5-[2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-ethoxycarbonyl-3-oxobutyl]-2-phenylbenzoate has a molecular weight of 918.40 g/mol, XLogP of 7.23, 13 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[[(2S,3S,4R,5R)-4-acetyloxy-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-ethynyl-3-methyloxolan-2-yl]methoxy]-2-ethoxycarbonyl-3-oxobutyl]-2-phenylbenzoate is sourced from PubChem (CID 160638301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).