[dichloro-[[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;2-[(2R,3R,5R)-5-[3-[(4-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid

C37H42Cl2FN7O23P4 — CID 163446909

About [dichloro-[[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;2-[(2R,3R,5R)-5-[3-[(4-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid

[dichloro-[[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;2-[(2R,3R,5R)-5-[3-[(4-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid (PubChem CID 163446909) has the molecular formula C37H42Cl2FN7O23P4 and a molecular weight of 1166.57 g/mol. Its IUPAC name is [dichloro-[[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;2-[(2R,3R,5R)-5-[3-[(4-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid.

Molecular Properties

• Compound Name: [dichloro-[[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;2-[(2R,3R,5R)-5-[3-[(4-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid
• PubChem CID: 163446909
• Molecular Formula: C37H42Cl2FN7O23P4
• Molecular Weight: 1166.57 g/mol
• Exact Mass: 1165.06
• IUPAC Name: [dichloro-[[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;2-[(2R,3R,5R)-5-[3-[(4-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid
• SMILES: Cn1nc(Cn2c(=O)ccn([C@@H]3O[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)C(O)[C@@H]3O)c2=O)c2ccccc21.O=c1ccn([C@@H]2O[C@H](CCP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c(=O)n1Cc1noc2cccc(F)c12
• InChI: InChI=1S/C19H22Cl2N4O11P2.C18H20FN3O12P2/c1-23-12-5-3-2-4-10(12)11(22-23)8-25-14(26)6-7-24(18(25)29)17-16(28)15(27)13(36-17)9-35-38(33,34)19(20,21)37(30,31)32;19-9-2-1-3-11-14(9)10(20-33-11)8-22-13(23)4-6-21(18(22)26)17-16(25)15(24)12(32-17)5-7-35(27,28)34-36(29,30)31/h2-7,13,15-17,27-28H,8-9H2,1H3,(H,33,34)(H2,30,31,32);1-4,6,12,15-17,24-25H,5,7-8H2,(H,27,28)(H2,29,30,31)/t13-,15?,16+,17-;12-,15+,16?,17-/m11/s1
• InChIKey: BDGPXPDMIYNPJQ-DYCHWKAOSA-N
• XLogP: -0.32
• TPSA: 439.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.57
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [dichloro-[[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;2-[(2R,3R,5R)-5-[3-[(4-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid?

The IUPAC name of [dichloro-[[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;2-[(2R,3R,5R)-5-[3-[(4-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid (CID 163446909) is [dichloro-[[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;2-[(2R,3R,5R)-5-[3-[(4-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid.

What is the SMILES notation for [dichloro-[[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;2-[(2R,3R,5R)-5-[3-[(4-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid?

The canonical SMILES for [dichloro-[[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;2-[(2R,3R,5R)-5-[3-[(4-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid is Cn1nc(Cn2c(=O)ccn([C@@H]3O[C@H](COP(=O)(O)C(Cl)(Cl)P(=O)(O)O)C(O)[C@@H]3O)c2=O)c2ccccc21.O=c1ccn([C@@H]2O[C@H](CCP(=O)(O)OP(=O)(O)O)[C@H](O)C2O)c(=O)n1Cc1noc2cccc(F)c12.

What is the InChIKey of [dichloro-[[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;2-[(2R,3R,5R)-5-[3-[(4-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid?

The InChIKey is BDGPXPDMIYNPJQ-DYCHWKAOSA-N. The full InChI is InChI=1S/C19H22Cl2N4O11P2.C18H20FN3O12P2/c1-23-12-5-3-2-4-10(12)11(22-23)8-25-14(26)6-7-24(18(25)29)17-16(28)15(27)13(36-17)9-35-38(33,34)19(20,21)37(30,31)32;19-9-2-1-3-11-14(9)10(20-33-11)8-22-13(23)4-6-21(18(22)26)17-16(25)15(24)12(32-17)5-7-35(27,28)34-36(29,30)31/h2-7,13,15-17,27-28H,8-9H2,1H3,(H,33,34)(H2,30,31,32);1-4,6,12,15-17,24-25H,5,7-8H2,(H,27,28)(H2,29,30,31)/t13-,15?,16+,17-;12-,15+,16?,17-/m11/s1.

What are the key properties of [dichloro-[[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;2-[(2R,3R,5R)-5-[3-[(4-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid?

[dichloro-[[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;2-[(2R,3R,5R)-5-[3-[(4-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid has a molecular weight of 1166.57 g/mol, XLogP of -0.32, 16 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [dichloro-[[(2R,4S,5R)-3,4-dihydroxy-5-[3-[(1-methylindazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methyl]phosphonic acid;2-[(2R,3R,5R)-5-[3-[(4-fluoro-1,2-benzoxazol-3-yl)methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid is sourced from PubChem (CID 163446909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).