[(2S,3S,4R,5R)-2-fluoro-5-[4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C23H32FN3O10 — CID 177261041

About [(2S,3S,4R,5R)-2-fluoro-5-[4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2S,3S,4R,5R)-2-fluoro-5-[4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 177261041) has the molecular formula C23H32FN3O10 and a molecular weight of 529.52 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-fluoro-5-[4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-2-fluoro-5-[4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• PubChem CID: 177261041
• Molecular Formula: C23H32FN3O10
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.21
• IUPAC Name: [(2S,3S,4R,5R)-2-fluoro-5-[4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• SMILES: COC(=O)Nc1ccn([C@@H]2O[C@](F)(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)c(=O)n1
• InChI: InChI=1S/C23H32FN3O10/c1-11(2)18(28)34-10-23(24)16(36-20(30)13(5)6)15(35-19(29)12(3)4)17(37-23)27-9-8-14(25-21(27)31)26-22(32)33-7/h8-9,11-13,15-17H,10H2,1-7H3,(H,25,26,31,32)/t15-,16+,17-,23-/m1/s1
• InChIKey: CWWVCUHHYNZCMH-BMCPXHGSSA-N
• XLogP: 1.95
• TPSA: 161.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-fluoro-5-[4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The IUPAC name of [(2S,3S,4R,5R)-2-fluoro-5-[4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 177261041) is [(2S,3S,4R,5R)-2-fluoro-5-[4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [(2S,3S,4R,5R)-2-fluoro-5-[4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The canonical SMILES for [(2S,3S,4R,5R)-2-fluoro-5-[4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is COC(=O)Nc1ccn([C@@H]2O[C@](F)(COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)c(=O)n1.

What is the InChIKey of [(2S,3S,4R,5R)-2-fluoro-5-[4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The InChIKey is CWWVCUHHYNZCMH-BMCPXHGSSA-N. The full InChI is InChI=1S/C23H32FN3O10/c1-11(2)18(28)34-10-23(24)16(36-20(30)13(5)6)15(35-19(29)12(3)4)17(37-23)27-9-8-14(25-21(27)31)26-22(32)33-7/h8-9,11-13,15-17H,10H2,1-7H3,(H,25,26,31,32)/t15-,16+,17-,23-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-2-fluoro-5-[4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

[(2S,3S,4R,5R)-2-fluoro-5-[4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 529.52 g/mol, XLogP of 1.95, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-2-fluoro-5-[4-(methoxycarbonylamino)-2-oxopyrimidin-1-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 177261041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).