[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorosulfonylbenzoyl)amino]methyl]-4-hydroxyoxolan-3-yl] N-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethyl]carbamate

C45H43FN10O11S — CID 10175915

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorosulfonylbenzoyl)amino]methyl]-4-hydroxyoxolan-3-yl] N-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethyl]carbamate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorosulfonylbenzoyl)amino]methyl]-4-hydroxyoxolan-3-yl] N-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethyl]carbamate (PubChem CID 10175915) has the molecular formula C45H43FN10O11S and a molecular weight of 950.96 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorosulfonylbenzoyl)amino]methyl]-4-hydroxyoxolan-3-yl] N-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorosulfonylbenzoyl)amino]methyl]-4-hydroxyoxolan-3-yl] N-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethyl]carbamate
• PubChem CID: 10175915
• Molecular Formula: C45H43FN10O11S
• Molecular Weight: 950.96 g/mol
• Exact Mass: 950.28
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorosulfonylbenzoyl)amino]methyl]-4-hydroxyoxolan-3-yl] N-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethyl]carbamate
• SMILES: CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCNC(=O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CNC(=O)c3ccc(S(=O)(=O)F)cc3)cc21
• InChI: InChI=1S/C45H43FN10O11S/c1-54(2)25-8-13-29-32(18-25)64-33-19-26(55(3)4)9-14-30(33)45(29)31-17-24(7-12-28(31)43(60)67-45)41(59)48-15-16-49-44(61)66-37-34(20-50-40(58)23-5-10-27(11-6-23)68(46,62)63)65-42(36(37)57)56-22-53-35-38(47)51-21-52-39(35)56/h5-14,17-19,21-22,34,36-37,42,57H,15-16,20H2,1-4H3,(H,48,59)(H,49,61)(H,50,58)(H2,47,51,52)/t34-,36-,37-,42-/m1/s1
• InChIKey: IHOIVUXCVIGRNY-KPSGRSMESA-N
• XLogP: 2.98
• TPSA: 271.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.96
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorosulfonylbenzoyl)amino]methyl]-4-hydroxyoxolan-3-yl] N-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethyl]carbamate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorosulfonylbenzoyl)amino]methyl]-4-hydroxyoxolan-3-yl] N-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethyl]carbamate (CID 10175915) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorosulfonylbenzoyl)amino]methyl]-4-hydroxyoxolan-3-yl] N-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethyl]carbamate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorosulfonylbenzoyl)amino]methyl]-4-hydroxyoxolan-3-yl] N-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethyl]carbamate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorosulfonylbenzoyl)amino]methyl]-4-hydroxyoxolan-3-yl] N-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethyl]carbamate is CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCNC(=O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CNC(=O)c3ccc(S(=O)(=O)F)cc3)cc21.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorosulfonylbenzoyl)amino]methyl]-4-hydroxyoxolan-3-yl] N-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethyl]carbamate?

The InChIKey is IHOIVUXCVIGRNY-KPSGRSMESA-N. The full InChI is InChI=1S/C45H43FN10O11S/c1-54(2)25-8-13-29-32(18-25)64-33-19-26(55(3)4)9-14-30(33)45(29)31-17-24(7-12-28(31)43(60)67-45)41(59)48-15-16-49-44(61)66-37-34(20-50-40(58)23-5-10-27(11-6-23)68(46,62)63)65-42(36(37)57)56-22-53-35-38(47)51-21-52-39(35)56/h5-14,17-19,21-22,34,36-37,42,57H,15-16,20H2,1-4H3,(H,48,59)(H,49,61)(H,50,58)(H2,47,51,52)/t34-,36-,37-,42-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorosulfonylbenzoyl)amino]methyl]-4-hydroxyoxolan-3-yl] N-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethyl]carbamate?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorosulfonylbenzoyl)amino]methyl]-4-hydroxyoxolan-3-yl] N-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethyl]carbamate has a molecular weight of 950.96 g/mol, XLogP of 2.98, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(4-fluorosulfonylbenzoyl)amino]methyl]-4-hydroxyoxolan-3-yl] N-[2-[[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 10175915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).