ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate

C38H45ClFN5O9 — CID 134338208

About ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate

ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate (PubChem CID 134338208) has the molecular formula C38H45ClFN5O9 and a molecular weight of 770.25 g/mol. Its IUPAC name is ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate
• PubChem CID: 134338208
• Molecular Formula: C38H45ClFN5O9
• Molecular Weight: 770.25 g/mol
• Exact Mass: 769.29
• IUPAC Name: ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate
• SMILES: CCOC(=O)C(Cc1ccc2ccccc2c1)(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H](F)[C@@H]1C)C(C)=O
• InChI: InChI=1S/C38H45ClFN5O9/c1-10-50-32(47)38(22(3)46,18-23-15-16-24-13-11-12-14-25(24)17-23)51-19-26-21(2)27(40)31(52-26)44-20-41-28-29(44)42-33(39)43-30(28)45(34(48)53-36(4,5)6)35(49)54-37(7,8)9/h11-17,20-21,26-27,31H,10,18-19H2,1-9H3/t21-,26-,27+,31-,38?/m1/s1
• InChIKey: GJRMCZOSAGDOHK-ZHCSOGJXSA-N
• XLogP: 7.33
• TPSA: 161.27 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.25
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate?

The IUPAC name of ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate (CID 134338208) is ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate.

What is the SMILES notation for ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate?

The canonical SMILES for ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate is CCOC(=O)C(Cc1ccc2ccccc2c1)(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H](F)[C@@H]1C)C(C)=O.

What is the InChIKey of ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate?

The InChIKey is GJRMCZOSAGDOHK-ZHCSOGJXSA-N. The full InChI is InChI=1S/C38H45ClFN5O9/c1-10-50-32(47)38(22(3)46,18-23-15-16-24-13-11-12-14-25(24)17-23)51-19-26-21(2)27(40)31(52-26)44-20-41-28-29(44)42-33(39)43-30(28)45(34(48)53-36(4,5)6)35(49)54-37(7,8)9/h11-17,20-21,26-27,31H,10,18-19H2,1-9H3/t21-,26-,27+,31-,38?/m1/s1.

What are the key properties of ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate?

ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate has a molecular weight of 770.25 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)-3-oxobutanoate is sourced from PubChem (CID 134338208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).