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Also known as: Nu-3, Bisphosphocin nu-3, Bisphosphocin (nu-3), 8bk3483ow5, 3'-thymidylic acid, monobutyl ester, 5'-(butyl hydrogen phosphate), 403717-06-6

Molecular Formula

C₁₈H₃₂N₂O₁₁P₂

Molecular Weight

514.4 g/mol

InChI Key

ZXQBUNYVGNOEBQ-ARFHVFGLSA-N

FDA UNII

8BK3483OW5

Bisphosphocin Nu-3 is under investigation in clinical trial NCT02737722 (Topically Applied Bisphosphocin Nu-3 on Infected Diabetic Ulcers of Subjects With Type I or II Diabetes Mellitus).

1 2D Structure

Bisphosphocin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate

2.1.2 InChI

InChI=1S/C18H32N2O11P2/c1-4-6-8-27-32(23,24)29-12-15-14(31-33(25,26)28-9-7-5-2)10-16(30-15)20-11-13(3)17(21)19-18(20)22/h11,14-16H,4-10,12H2,1-3H3,(H,23,24)(H,25,26)(H,19,21,22)/t14-,15+,16+/m0/s1

2.1.3 InChI Key

ZXQBUNYVGNOEBQ-ARFHVFGLSA-N

2.1.4 Canonical SMILES

CCCCOP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OCCCC

2.1.5 Isomeric SMILES

CCCCOP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OCCCC

2.2 Other Identifiers

2.2.1 UNII

8BK3483OW5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Nu-3

2. Bisphosphocin Nu-3

3. Bisphosphocin (nu-3)

4. 8bk3483ow5

5. 3'-thymidylic Acid, Monobutyl Ester, 5'-(butyl Hydrogen Phosphate)

6. 403717-06-6

7. Unii-8bk3483ow5

8. Schembl958510

9. Chembl4297360

10. Q27270143

11. 1-(3,5-bis-o-(butoxyhydroxyphosphinyl)-2-deoxy-d-erythro-pentofuranosyl)-5-methyl-2,4(1h,3h)-pyrimidinedione

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₂N₂O₁₁P₂
Molecular Weight	514.4 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	14
Exact Mass	514.14813384 g/mol
Monoisotopic Mass	514.14813384 g/mol
Topological Polar Surface Area	170 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	821
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1