hexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate

C150H132F12N28Na6O38P6S2 — CID 159570358

IUPAChexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate
SMILESCC(=O)N1c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4cnc(C(C)(C)OP(=O)(O)O)nc4)cc3n12.CC(=O)N1c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4cnc(C(C)(C)OP(=O)([O-])[O-])nc4)cc3n12.CC(C)(OP(=O)(O)O)c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4N(S(C)(=O)=O)c3cccc(OC(F)F)c32)cn1.CC(C)(OP(=O)(O)O)c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4Oc3cccc(OC(F)F)c32)cn1.CC(C)(OP(=O)([O-])[O-])c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4N(S(C)(=O)=O)c3cccc(OC(F)F)c32)cn1.CC(C)(OP(=O)([O-])[O-])c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4Oc3cccc(OC(F)F)c32)cn1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C26H24F2N5O6P.2C25H24F2N5O7PS.2C24H21F2N4O6P.6Na/c2*1-13(34)32-17-5-4-6-21(38-25(27)28)22(17)19-10-20(32)23-31-16-8-7-14(9-18(16)33(19)23)15-11-29-24(30-12-15)26(2,3)39-40(35,36)37;2*1-25(2,39-40(33,34)35)23-28-11-14(12-29-23)13-7-8-15-17(9-13)31-18-10-19(22(31)30-15)32(41(3,36)37)16-5-4-6-20(21(16)18)38-24(26)27;2*1-24(2,36-37(31,32)33)22-27-10-13(11-28-22)12-6-7-14-15(8-12)30-16-9-19(21(30)29-14)34-17-4-3-5-18(20(16)17)35-23(25)26;;;;;;/h2*4-9,11-12,19-20,25H,10H2,1-3H3,(H2,35,36,37);2*4-9,11-12,18-19,24H,10H2,1-3H3,(H2,33,34,35);2*3-8,10-11,16,19,23H,9H2,1-2H3,(H2,31,32,33);;;;;;/q;;;;;;6*+1/p-6/t2*19-,20-;2*18-,19-;2*16-,19-;;;;;;/m111111....../s1
InChIKeyOYSJJBLEZOQXCO-HIYZUTJSSA-H
MW3550.76 g/mol
LogP6.15
Rot. Bonds38

About hexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate

hexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate (PubChem CID 159570358) has the molecular formula C150H132F12N28Na6O38P6S2 and a molecular weight of 3550.76 g/mol. Its IUPAC name is hexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate.

Molecular Properties

Compound Namehexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate
PubChem CID159570358
Molecular FormulaC150H132F12N28Na6O38P6S2
Molecular Weight3550.76 g/mol
Exact Mass3548.63
IUPAC Namehexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate
SMILESCC(=O)N1c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4cnc(C(C)(C)OP(=O)(O)O)nc4)cc3n12.CC(=O)N1c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4cnc(C(C)(C)OP(=O)([O-])[O-])nc4)cc3n12.CC(C)(OP(=O)(O)O)c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4N(S(C)(=O)=O)c3cccc(OC(F)F)c32)cn1.CC(C)(OP(=O)(O)O)c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4Oc3cccc(OC(F)F)c32)cn1.CC(C)(OP(=O)([O-])[O-])c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4N(S(C)(=O)=O)c3cccc(OC(F)F)c32)cn1.CC(C)(OP(=O)([O-])[O-])c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4Oc3cccc(OC(F)F)c32)cn1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/2C26H24F2N5O6P.2C25H24F2N5O7PS.2C24H21F2N4O6P.6Na/c2*1-13(34)32-17-5-4-6-21(38-25(27)28)22(17)19-10-20(32)23-31-16-8-7-14(9-18(16)33(19)23)15-11-29-24(30-12-15)26(2,3)39-40(35,36)37;2*1-25(2,39-40(33,34)35)23-28-11-14(12-29-23)13-7-8-15-17(9-13)31-18-10-19(22(31)30-15)32(41(3,36)37)16-5-4-6-20(21(16)18)38-24(26)27;2*1-24(2,36-37(31,32)33)22-27-10-13(11-28-22)12-6-7-14-15(8-12)30-16-9-19(21(30)29-14)34-17-4-3-5-18(20(16)17)35-23(25)26;;;;;;/h2*4-9,11-12,19-20,25H,10H2,1-3H3,(H2,35,36,37);2*4-9,11-12,18-19,24H,10H2,1-3H3,(H2,33,34,35);2*3-8,10-11,16,19,23H,9H2,1-2H3,(H2,31,32,33);;;;;;/q;;;;;;6*+1/p-6/t2*19-,20-;2*18-,19-;2*16-,19-;;;;;;/m111111....../s1
InChIKeyOYSJJBLEZOQXCO-HIYZUTJSSA-H
XLogP6.15
TPSA868.36 Ų
H-Bond Donors6
H-Bond Acceptors56
Rotatable Bonds38
Heavy Atoms242
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003550.76
LogP ≤ 56.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1056

Analyze hexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate with MolForge

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Related Compounds

1-[(1R,11R)-17-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]ethanone
CID 121263767
1-[(1R)-18-(difluoromethoxy)-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(19),15,17-heptaen-12-yl]ethanone
CID 137482720
2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[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-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[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-ol
CID 161248649
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
(1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 140815182
tert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-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-yloxy]-dimethylsilane
CID 140815180
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
2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethoxy)-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-ol
CID 151683934
3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile
CID 122632097
(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine
CID 140815158
2-[5-[(1R,11R,13R)-18-(difluoromethoxy)-13-methyl-13-oxo-13λ6-thia-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14,16,18-octaen-5-yl]pyrimidin-2-yl]propan-2-ol
CID 140960175
2-[(1R,11S,12R)-18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-13-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-12-yl]propan-2-ol
CID 153284969

Frequently Asked Questions

What is the IUPAC name of hexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate?
The IUPAC name of hexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate (CID 159570358) is hexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate.
What is the SMILES notation for hexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate?
The canonical SMILES for hexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate is CC(=O)N1c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4cnc(C(C)(C)OP(=O)(O)O)nc4)cc3n12.CC(=O)N1c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nc3ccc(-c4cnc(C(C)(C)OP(=O)([O-])[O-])nc4)cc3n12.CC(C)(OP(=O)(O)O)c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4N(S(C)(=O)=O)c3cccc(OC(F)F)c32)cn1.CC(C)(OP(=O)(O)O)c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4Oc3cccc(OC(F)F)c32)cn1.CC(C)(OP(=O)([O-])[O-])c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4N(S(C)(=O)=O)c3cccc(OC(F)F)c32)cn1.CC(C)(OP(=O)([O-])[O-])c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@H]4Oc3cccc(OC(F)F)c32)cn1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate?
The InChIKey is OYSJJBLEZOQXCO-HIYZUTJSSA-H. The full InChI is InChI=1S/2C26H24F2N5O6P.2C25H24F2N5O7PS.2C24H21F2N4O6P.6Na/c2*1-13(34)32-17-5-4-6-21(38-25(27)28)22(17)19-10-20(32)23-31-16-8-7-14(9-18(16)33(19)23)15-11-29-24(30-12-15)26(2,3)39-40(35,36)37;2*1-25(2,39-40(33,34)35)23-28-11-14(12-29-23)13-7-8-15-17(9-13)31-18-10-19(22(31)30-15)32(41(3,36)37)16-5-4-6-20(21(16)18)38-24(26)27;2*1-24(2,36-37(31,32)33)22-27-10-13(11-28-22)12-6-7-14-15(8-12)30-16-9-19(21(30)29-14)34-17-4-3-5-18(20(16)17)35-23(25)26;;;;;;/h2*4-9,11-12,19-20,25H,10H2,1-3H3,(H2,35,36,37);2*4-9,11-12,18-19,24H,10H2,1-3H3,(H2,33,34,35);2*3-8,10-11,16,19,23H,9H2,1-2H3,(H2,31,32,33);;;;;;/q;;;;;;6*+1/p-6/t2*19-,20-;2*18-,19-;2*16-,19-;;;;;;/m111111....../s1.
What are the key properties of hexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate?
hexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate has a molecular weight of 3550.76 g/mol, XLogP of 6.15, 38 rotatable bonds, 6 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-12-acetyl-17-(difluoromethoxy)-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-methylsulfonyl-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate;2-[5-[(1R,11R)-17-(difluoromethoxy)-12-oxa-2,9-diazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-5-yl]pyrimidin-2-yl]propan-2-yl phosphate is sourced from PubChem (CID 159570358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).