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102069-16-9 | Phosphonic acid, [3-[[3-[1,2-bis(oxiranylmethyl)-3,5-dioxo-1,2,4-triazolidin-4-yl]-2-hydroxypropyl]amino]-1-hydroxypropylidene]bis- (9CI)
CAS No: 102069-16-9 Catalog No: AG0006HE MDL No:
Product Description
Catalog Number:
AG0006HE
Chemical Name:
Phosphonic acid, [3-[[3-[1,2-bis(oxiranylmethyl)-3,5-dioxo-1,2,4-triazolidin-4-yl]-2-hydroxypropyl]amino]-1-hydroxypropylidene]bis- (9CI)
CAS Number:
102069-16-9
Molecular Formula:
C14H26N4O12P2
Molecular Weight:
504.3234
IUPAC Name:
[3-[[3-[2,4-bis(oxiran-2-ylmethyl)-3,5-dioxo-1,2,4-triazolidin-1-yl]-2-hydroxypropyl]amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
InChI:
InChI=1S/C14H26N4O12P2/c19-9(3-15-2-1-14(22,31(23,24)25)32(26,27)28)4-17-12(20)16(5-10-7-29-10)13(21)18(17)6-11-8-30-11/h9-11,15,19,22H,1-8H2,(H2,23,24,25)(H2,26,27,28)
InChI Key:
KBWAPSNLDJIIQL-UHFFFAOYSA-N
SMILES:
OC(Cn1c(=O)n(n(c1=O)CC1CO1)CC1CO1)CNCCC(P(=O)(O)O)(P(=O)(O)O)O
Properties
Complexity:
811
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
504.102g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
504.326g/mol
Monoisotopic Mass:
504.102g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
237A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
-8.3
Literature
| Title | Journal |
|---|---|
| An investigation into the anti-HIV activity of 2',3'-didehydro-2',3'-dideoxyuridine (d4U) and 2',3'-dideoxyuridine (ddU) phosphoramidate 'ProTide' derivatives. | Organic & biomolecular chemistry 20090621 |
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