hexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate)

C156H138F16N28Na6O36P6+6 — CID 157332124

IUPAChexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate)
SMILESCC(C)(OP(=O)(O)O)c1ccc(-c2cc3c(cc2F)nc2n3[C@@H]3C[C@H]2NC(=O)c2cccc(OC(F)F)c23)cn1.CC(C)(OP(=O)(O)O)c1ccc(-c2cc3c(cc2F)nc2n3[C@@H]3C[C@H]2NC(=O)c2cccc(OC(F)F)c23)cn1.Cc1nc(C(C)(C)OP(=O)(O)O)ncc1-c1cc2c(cc1F)nc1n2[C@@H]2C[C@H]1NC(=O)c1cccc(OC(F)F)c12.Cc1nc(C(C)(C)OP(=O)(O)O)ncc1-c1cc2c(cc1F)nc1n2[C@@H]2C[C@H]1NC(=O)c1cccc(OC(F)F)c12.Cc1nc(C(C)(C)OP(=O)(O)O)ncc1-c1ccc2nc3n(c2c1)[C@@H]1C[C@H]3NC(=O)c2cccc(OC(F)F)c21.Cc1nc(C(C)(C)OP(=O)(O)O)ncc1-c1ccc2nc3n(c2c1)[C@@H]1C[C@H]3NC(=O)c2cccc(OC(F)F)c21.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C26H23F3N5O6P.2C26H22F3N4O6P.2C26H24F2N5O6P.6Na/c2*1-11-14(10-30-24(31-11)26(2,3)40-41(36,37)38)13-7-18-16(8-15(13)27)32-22-17-9-19(34(18)22)21-12(23(35)33-17)5-4-6-20(21)39-25(28)29;2*1-26(2,39-40(35,36)37)21-7-6-12(11-30-21)14-8-18-16(9-15(14)27)31-23-17-10-19(33(18)23)22-13(24(34)32-17)4-3-5-20(22)38-25(28)29;2*1-12-15(11-29-24(30-12)26(2,3)39-40(35,36)37)13-7-8-16-18(9-13)33-19-10-17(22(33)31-16)32-23(34)14-5-4-6-20(21(14)19)38-25(27)28;;;;;;/h2*4-8,10,17,19,25H,9H2,1-3H3,(H,33,35)(H2,36,37,38);2*3-9,11,17,19,25H,10H2,1-2H3,(H,32,34)(H2,35,36,37);2*4-9,11,17,19,25H,10H2,1-3H3,(H,32,34)(H2,35,36,37);;;;;;/q;;;;;;6*+1/t6*17-,19-;;;;;;/m111111....../s1
InChIKeyWCDCIXOMJJYUSD-OMWDGVNPSA-N
MW3608.73 g/mol
LogP10.32
Rot. Bonds36

About hexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate)

hexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate) (PubChem CID 157332124) has the molecular formula C156H138F16N28Na6O36P6+6 and a molecular weight of 3608.73 g/mol. Its IUPAC name is hexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate).

Molecular Properties

Compound Namehexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate)
PubChem CID157332124
Molecular FormulaC156H138F16N28Na6O36P6+6
Molecular Weight3608.73 g/mol
Exact Mass3606.74
IUPAC Namehexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate)
SMILESCC(C)(OP(=O)(O)O)c1ccc(-c2cc3c(cc2F)nc2n3[C@@H]3C[C@H]2NC(=O)c2cccc(OC(F)F)c23)cn1.CC(C)(OP(=O)(O)O)c1ccc(-c2cc3c(cc2F)nc2n3[C@@H]3C[C@H]2NC(=O)c2cccc(OC(F)F)c23)cn1.Cc1nc(C(C)(C)OP(=O)(O)O)ncc1-c1cc2c(cc1F)nc1n2[C@@H]2C[C@H]1NC(=O)c1cccc(OC(F)F)c12.Cc1nc(C(C)(C)OP(=O)(O)O)ncc1-c1cc2c(cc1F)nc1n2[C@@H]2C[C@H]1NC(=O)c1cccc(OC(F)F)c12.Cc1nc(C(C)(C)OP(=O)(O)O)ncc1-c1ccc2nc3n(c2c1)[C@@H]1C[C@H]3NC(=O)c2cccc(OC(F)F)c21.Cc1nc(C(C)(C)OP(=O)(O)O)ncc1-c1ccc2nc3n(c2c1)[C@@H]1C[C@H]3NC(=O)c2cccc(OC(F)F)c21.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C26H23F3N5O6P.2C26H22F3N4O6P.2C26H24F2N5O6P.6Na/c2*1-11-14(10-30-24(31-11)26(2,3)40-41(36,37)38)13-7-18-16(8-15(13)27)32-22-17-9-19(34(18)22)21-12(23(35)33-17)5-4-6-20(21)39-25(28)29;2*1-26(2,39-40(35,36)37)21-7-6-12(11-30-21)14-8-18-16(9-15(14)27)31-23-17-10-19(33(18)23)22-13(24(34)32-17)4-3-5-20(22)38-25(28)29;2*1-12-15(11-29-24(30-12)26(2,3)39-40(35,36)37)13-7-8-16-18(9-13)33-19-10-17(22(33)31-16)32-23(34)14-5-4-6-20(21(14)19)38-25(27)28;;;;;;/h2*4-8,10,17,19,25H,9H2,1-3H3,(H,33,35)(H2,36,37,38);2*3-9,11,17,19,25H,10H2,1-2H3,(H,32,34)(H2,35,36,37);2*4-9,11,17,19,25H,10H2,1-3H3,(H,32,34)(H2,35,36,37);;;;;;/q;;;;;;6*+1/t6*17-,19-;;;;;;/m111111....../s1
InChIKeyWCDCIXOMJJYUSD-OMWDGVNPSA-N
XLogP10.32
TPSA866.36 Ų
H-Bond Donors18
H-Bond Acceptors46
Rotatable Bonds36
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003608.73
LogP ≤ 510.32
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1046

Analyze hexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate) with MolForge

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Related Compounds

tetrasodium;2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate)
CID 161013569
18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 121256542
CID 145054441
CID 145054441
(1R,11R)-18-(difluoromethoxy)-5-(4-dimethylphosphoryl-3,5-difluorophenyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643837
(1R,11R)-18-(difluoromethoxy)-5-(2-oxo-1H-pyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 121256552
(1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643536
5-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 121256614
(1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 166711316
(11R)-5-[6-[(1R,2S)-1-[2-[(R)-tert-butylsulfinyl]ethyl]-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 174095160
(1R,11R)-18-cyclopropyl-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039369
18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one
CID 121256585
(13S)-11-(difluoromethoxy)-17-(6-dimethylphosphoryl-5-fluoro-3-pyridinyl)-18-fluoro-2,3,5,14,21-pentazahexacyclo[11.9.1.02,6.07,12.014,22.015,20]tricosa-3,5,7(12),8,10,15(20),16,18,21-nonaene
CID 178024903

Frequently Asked Questions

What is the IUPAC name of hexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate)?
The IUPAC name of hexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate) (CID 157332124) is hexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate).
What is the SMILES notation for hexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate)?
The canonical SMILES for hexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate) is CC(C)(OP(=O)(O)O)c1ccc(-c2cc3c(cc2F)nc2n3[C@@H]3C[C@H]2NC(=O)c2cccc(OC(F)F)c23)cn1.CC(C)(OP(=O)(O)O)c1ccc(-c2cc3c(cc2F)nc2n3[C@@H]3C[C@H]2NC(=O)c2cccc(OC(F)F)c23)cn1.Cc1nc(C(C)(C)OP(=O)(O)O)ncc1-c1cc2c(cc1F)nc1n2[C@@H]2C[C@H]1NC(=O)c1cccc(OC(F)F)c12.Cc1nc(C(C)(C)OP(=O)(O)O)ncc1-c1cc2c(cc1F)nc1n2[C@@H]2C[C@H]1NC(=O)c1cccc(OC(F)F)c12.Cc1nc(C(C)(C)OP(=O)(O)O)ncc1-c1ccc2nc3n(c2c1)[C@@H]1C[C@H]3NC(=O)c2cccc(OC(F)F)c21.Cc1nc(C(C)(C)OP(=O)(O)O)ncc1-c1ccc2nc3n(c2c1)[C@@H]1C[C@H]3NC(=O)c2cccc(OC(F)F)c21.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate)?
The InChIKey is WCDCIXOMJJYUSD-OMWDGVNPSA-N. The full InChI is InChI=1S/2C26H23F3N5O6P.2C26H22F3N4O6P.2C26H24F2N5O6P.6Na/c2*1-11-14(10-30-24(31-11)26(2,3)40-41(36,37)38)13-7-18-16(8-15(13)27)32-22-17-9-19(34(18)22)21-12(23(35)33-17)5-4-6-20(21)39-25(28)29;2*1-26(2,39-40(35,36)37)21-7-6-12(11-30-21)14-8-18-16(9-15(14)27)31-23-17-10-19(33(18)23)22-13(24(34)32-17)4-3-5-20(22)38-25(28)29;2*1-12-15(11-29-24(30-12)26(2,3)39-40(35,36)37)13-7-8-16-18(9-13)33-19-10-17(22(33)31-16)32-23(34)14-5-4-6-20(21(14)19)38-25(27)28;;;;;;/h2*4-8,10,17,19,25H,9H2,1-3H3,(H,33,35)(H2,36,37,38);2*3-9,11,17,19,25H,10H2,1-2H3,(H,32,34)(H2,35,36,37);2*4-9,11,17,19,25H,10H2,1-3H3,(H,32,34)(H2,35,36,37);;;;;;/q;;;;;;6*+1/t6*17-,19-;;;;;;/m111111....../s1.
What are the key properties of hexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate)?
hexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate) has a molecular weight of 3608.73 g/mol, XLogP of 10.32, 36 rotatable bonds, 18 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-6-fluoro-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-2-pyridinyl]propan-2-yl dihydrogen phosphate);bis(2-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]-4-methylpyrimidin-2-yl]propan-2-yl dihydrogen phosphate) is sourced from PubChem (CID 157332124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).