4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one

C56H46F2N14O10Si — CID 71746468

About 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one

4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one (PubChem CID 71746468) has the molecular formula C56H46F2N14O10Si and a molecular weight of 1141.15 g/mol. Its IUPAC name is 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one
• PubChem CID: 71746468
• Molecular Formula: C56H46F2N14O10Si
• Molecular Weight: 1141.15 g/mol
• Exact Mass: 1140.33
• IUPAC Name: 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one
• SMILES: CC1(C)OC2C(O1)[C@@H](CO[Si]1(OC[C@H]3O[C@@H](n4cc(F)c(N)nc4=O)C4OC(C)(C)OC43)n3c4c5ccccc5c3/N=C3\N=C(/N=c5/c6ccccc6/c(n51)=N/C1=N/C(=N\4)c4ccccc41)c1ccccc13)O[C@H]2n1cc(F)c(N)nc1=O
• InChI: InChI=1S/C56H46F2N14O10Si/c1-55(2)79-37-35(77-51(39(37)81-55)69-21-33(57)41(59)61-53(69)73)23-75-83(76-24-36-38-40(82-56(3,4)80-38)52(78-36)70-22-34(58)42(60)62-54(70)74)71-47-29-17-9-10-18-30(29)49(71)67-45-27-15-7-8-16-28(27)46(64-45)68-50-32-20-12-11-19-31(32)48(72(50)83)66-44-26-14-6-5-13-25(26)43(63-44)65-47/h5-22,35-40,51-52H,23-24H2,1-4H3,(H2,59,61,73)(H2,60,62,74)/b65-43-,65-47-,66-44-,66-48-,67-45-,67-49-,68-46-,68-50-/t35-,36-,37?,38?,39?,40?,51-,52-/m1/s1
• InChIKey: MOOSSCLLWRBEEN-BXBKCVIUSA-N
• XLogP: 4.20
• TPSA: 279.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.15
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one?

The IUPAC name of 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one (CID 71746468) is 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one is CC1(C)OC2C(O1)[C@@H](CO[Si]1(OC[C@H]3O[C@@H](n4cc(F)c(N)nc4=O)C4OC(C)(C)OC43)n3c4c5ccccc5c3/N=C3\N=C(/N=c5/c6ccccc6/c(n51)=N/C1=N/C(=N\4)c4ccccc41)c1ccccc13)O[C@H]2n1cc(F)c(N)nc1=O.

What is the InChIKey of 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one?

The InChIKey is MOOSSCLLWRBEEN-BXBKCVIUSA-N. The full InChI is InChI=1S/C56H46F2N14O10Si/c1-55(2)79-37-35(77-51(39(37)81-55)69-21-33(57)41(59)61-53(69)73)23-75-83(76-24-36-38-40(82-56(3,4)80-38)52(78-36)70-22-34(58)42(60)62-54(70)74)71-47-29-17-9-10-18-30(29)49(71)67-45-27-15-7-8-16-28(27)46(64-45)68-50-32-20-12-11-19-31(32)48(72(50)83)66-44-26-14-6-5-13-25(26)43(63-44)65-47/h5-22,35-40,51-52H,23-24H2,1-4H3,(H2,59,61,73)(H2,60,62,74)/b65-43-,65-47-,66-44-,66-48-,67-45-,67-49-,68-46-,68-50-/t35-,36-,37?,38?,39?,40?,51-,52-/m1/s1.

What are the key properties of 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one?

4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one has a molecular weight of 1141.15 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 71746468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).