4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-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]pyrimidin-2-one

C56H48N14O10Si — CID 71746652

About 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-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]pyrimidin-2-one

4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-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]pyrimidin-2-one (PubChem CID 71746652) has the molecular formula C56H48N14O10Si and a molecular weight of 1105.17 g/mol. Its IUPAC name is 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-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]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-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]pyrimidin-2-one
• PubChem CID: 71746652
• Molecular Formula: C56H48N14O10Si
• Molecular Weight: 1105.17 g/mol
• Exact Mass: 1104.34
• IUPAC Name: 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-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]pyrimidin-2-one
• SMILES: CC1(C)OC2C(O1)[C@@H](CO[Si]1(OC[C@H]3O[C@@H](n4ccc(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]2n1ccc(N)nc1=O
• InChI: InChI=1S/C56H48N14O10Si/c1-55(2)77-39-35(75-51(41(39)79-55)67-23-21-37(57)59-53(67)71)25-73-81(74-26-36-40-42(80-56(3,4)78-40)52(76-36)68-24-22-38(58)60-54(68)72)69-47-31-17-9-10-18-32(31)49(69)65-45-29-15-7-8-16-30(29)46(62-45)66-50-34-20-12-11-19-33(34)48(70(50)81)64-44-28-14-6-5-13-27(28)43(61-44)63-47/h5-24,35-36,39-42,51-52H,25-26H2,1-4H3,(H2,57,59,71)(H2,58,60,72)/b63-43-,63-47-,64-44-,64-48-,65-45-,65-49-,66-46-,66-50-/t35-,36-,39?,40?,41?,42?,51-,52-/m1/s1
• InChIKey: JORGOMUQTGGGTR-MDVLQGGSSA-N
• XLogP: 3.92
• TPSA: 279.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.17
LogP ≤ 5	3.92
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-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]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-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]pyrimidin-2-one (CID 71746652) is 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-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]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-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]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-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]pyrimidin-2-one is CC1(C)OC2C(O1)[C@@H](CO[Si]1(OC[C@H]3O[C@@H](n4ccc(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]2n1ccc(N)nc1=O.

What is the InChIKey of 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-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]pyrimidin-2-one?

The InChIKey is JORGOMUQTGGGTR-MDVLQGGSSA-N. The full InChI is InChI=1S/C56H48N14O10Si/c1-55(2)77-39-35(75-51(41(39)79-55)67-23-21-37(57)59-53(67)71)25-73-81(74-26-36-40-42(80-56(3,4)78-40)52(76-36)68-24-22-38(58)60-54(68)72)69-47-31-17-9-10-18-32(31)49(69)65-45-29-15-7-8-16-30(29)46(62-45)66-50-34-20-12-11-19-33(34)48(70(50)81)64-44-28-14-6-5-13-27(28)43(61-44)63-47/h5-24,35-36,39-42,51-52H,25-26H2,1-4H3,(H2,57,59,71)(H2,58,60,72)/b63-43-,63-47-,64-44-,64-48-,65-45-,65-49-,66-46-,66-50-/t35-,36-,39?,40?,41?,42?,51-,52-/m1/s1.

What are the key properties of 4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-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]pyrimidin-2-one?

4-amino-1-[(4R,6R)-6-[[38-[[(4R,6R)-4-(4-amino-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]pyrimidin-2-one has a molecular weight of 1105.17 g/mol, XLogP of 3.92, 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-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]pyrimidin-2-one is sourced from PubChem (CID 71746652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).