1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[[5-(1-benzylindazol-3-yl)furan-2-yl]methyl] butanedioate

C32H29F2N5O8 — CID 163322349

About 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[[5-(1-benzylindazol-3-yl)furan-2-yl]methyl] butanedioate

1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[[5-(1-benzylindazol-3-yl)furan-2-yl]methyl] butanedioate (PubChem CID 163322349) has the molecular formula C32H29F2N5O8 and a molecular weight of 649.61 g/mol. Its IUPAC name is 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[[5-(1-benzylindazol-3-yl)furan-2-yl]methyl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[[5-(1-benzylindazol-3-yl)furan-2-yl]methyl] butanedioate
• PubChem CID: 163322349
• Molecular Formula: C32H29F2N5O8
• Molecular Weight: 649.61 g/mol
• Exact Mass: 649.20
• IUPAC Name: 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[[5-(1-benzylindazol-3-yl)furan-2-yl]methyl] butanedioate
• SMILES: Nc1ccn([C@@H]2O[C@H](COC(=O)CCC(=O)OCc3ccc(-c4nn(Cc5ccccc5)c5ccccc45)o3)[C@@H](O)C2(F)F)c(=O)n1
• InChI: InChI=1S/C32H29F2N5O8/c33-32(34)29(42)24(47-30(32)38-15-14-25(35)36-31(38)43)18-45-27(41)13-12-26(40)44-17-20-10-11-23(46-20)28-21-8-4-5-9-22(21)39(37-28)16-19-6-2-1-3-7-19/h1-11,14-15,24,29-30,42H,12-13,16-18H2,(H2,35,36,43)/t24-,29-,30-/m1/s1
• InChIKey: HJFGXFTZAGKEDF-HGLPBTONSA-N
• XLogP: 3.44
• TPSA: 173.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.61
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[[5-(1-benzylindazol-3-yl)furan-2-yl]methyl] butanedioate?

The IUPAC name of 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[[5-(1-benzylindazol-3-yl)furan-2-yl]methyl] butanedioate (CID 163322349) is 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[[5-(1-benzylindazol-3-yl)furan-2-yl]methyl] butanedioate.

What is the SMILES notation for 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[[5-(1-benzylindazol-3-yl)furan-2-yl]methyl] butanedioate?

The canonical SMILES for 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[[5-(1-benzylindazol-3-yl)furan-2-yl]methyl] butanedioate is Nc1ccn([C@@H]2O[C@H](COC(=O)CCC(=O)OCc3ccc(-c4nn(Cc5ccccc5)c5ccccc45)o3)[C@@H](O)C2(F)F)c(=O)n1.

What is the InChIKey of 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[[5-(1-benzylindazol-3-yl)furan-2-yl]methyl] butanedioate?

The InChIKey is HJFGXFTZAGKEDF-HGLPBTONSA-N. The full InChI is InChI=1S/C32H29F2N5O8/c33-32(34)29(42)24(47-30(32)38-15-14-25(35)36-31(38)43)18-45-27(41)13-12-26(40)44-17-20-10-11-23(46-20)28-21-8-4-5-9-22(21)39(37-28)16-19-6-2-1-3-7-19/h1-11,14-15,24,29-30,42H,12-13,16-18H2,(H2,35,36,43)/t24-,29-,30-/m1/s1.

What are the key properties of 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[[5-(1-benzylindazol-3-yl)furan-2-yl]methyl] butanedioate?

1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[[5-(1-benzylindazol-3-yl)furan-2-yl]methyl] butanedioate has a molecular weight of 649.61 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl] 4-O-[[5-(1-benzylindazol-3-yl)furan-2-yl]methyl] butanedioate is sourced from PubChem (CID 163322349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).