9-[(1R,6R,8R,9S,15R,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one;9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one

C55H77N19O28P4Si2-2 — CID 161239977

About 9-[(1R,6R,8R,9S,15R,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one;9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one

9-[(1R,6R,8R,9S,15R,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one;9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one (PubChem CID 161239977) has the molecular formula C55H77N19O28P4Si2-2 and a molecular weight of 1632.39 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9S,15R,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one;9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9S,15R,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one;9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one
• PubChem CID: 161239977
• Molecular Formula: C55H77N19O28P4Si2-2
• Molecular Weight: 1632.39 g/mol
• Exact Mass: 1631.37
• IUPAC Name: 9-[(1R,6R,8R,9S,15R,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one;9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one
• SMILES: CC(=O)[C@H]1C2OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)[C@H]3OP(=O)([O-])OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(O[Si](C)(C)C(C)(C)C)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)OC3[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1
• InChI: InChI=1S/C33H53N9O14P2Si2.C22H26N10O14P2/c1-16-37-25-19(27(43)38-16)35-14-41(25)29-23(55-59(8,9)32(2,3)4)21-17(51-29)12-49-58(47,48)54-22-18(13-50-57(45,46)53-21)52-30(24(22)56-60(10,11)33(5,6)7)42-15-36-20-26(42)39-31(34)40-28(20)44;1-6(33)9-13-7(43-19(9)31-4-25-10-15(31)27-21(23)29-17(10)35)2-41-48(39,40)46-14-8(3-42-47(37,38)45-13)44-20(12(14)34)32-5-26-11-16(32)28-22(24)30-18(11)36/h14-15,17-18,21-24,29-30H,12-13H2,1-11H3,(H,45,46)(H,47,48)(H,37,38,43)(H3,34,39,40,44);4-5,7-9,12-14,19-20,34H,2-3H2,1H3,(H,37,38)(H,39,40)(H3,23,27,29,35)(H3,24,28,30,36)/p-2/t17-,18-,21?,22+,23+,24?,29-,30-;7-,8-,9+,12?,13?,14+,19-,20-/m11/s1
• InChIKey: UZWDPTSNORSBED-NUDLPXNWSA-L
• XLogP: 0.27
• TPSA: 653.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 41
• Rotatable Bonds: 9
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1632.39
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,6R,8R,9S,15R,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one;9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one?

The IUPAC name of 9-[(1R,6R,8R,9S,15R,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one;9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one (CID 161239977) is 9-[(1R,6R,8R,9S,15R,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one;9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one.

What is the SMILES notation for 9-[(1R,6R,8R,9S,15R,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one;9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one?

The canonical SMILES for 9-[(1R,6R,8R,9S,15R,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one;9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one is CC(=O)[C@H]1C2OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C(O)[C@H]3OP(=O)([O-])OC[C@H]2O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4C(O[Si](C)(C)C(C)(C)C)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4COP(=O)(O)OC3[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.

What is the InChIKey of 9-[(1R,6R,8R,9S,15R,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one;9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one?

The InChIKey is UZWDPTSNORSBED-NUDLPXNWSA-L. The full InChI is InChI=1S/C33H53N9O14P2Si2.C22H26N10O14P2/c1-16-37-25-19(27(43)38-16)35-14-41(25)29-23(55-59(8,9)32(2,3)4)21-17(51-29)12-49-58(47,48)54-22-18(13-50-57(45,46)53-21)52-30(24(22)56-60(10,11)33(5,6)7)42-15-36-20-26(42)39-31(34)40-28(20)44;1-6(33)9-13-7(43-19(9)31-4-25-10-15(31)27-21(23)29-17(10)35)2-41-48(39,40)46-14-8(3-42-47(37,38)45-13)44-20(12(14)34)32-5-26-11-16(32)28-22(24)30-18(11)36/h14-15,17-18,21-24,29-30H,12-13H2,1-11H3,(H,45,46)(H,47,48)(H,37,38,43)(H3,34,39,40,44);4-5,7-9,12-14,19-20,34H,2-3H2,1H3,(H,37,38)(H,39,40)(H3,23,27,29,35)(H3,24,28,30,36)/p-2/t17-,18-,21?,22+,23+,24?,29-,30-;7-,8-,9+,12?,13?,14+,19-,20-/m11/s1.

What are the key properties of 9-[(1R,6R,8R,9S,15R,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one;9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one?

9-[(1R,6R,8R,9S,15R,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one;9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one has a molecular weight of 1632.39 g/mol, XLogP of 0.27, 9 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9S,15R,17R)-9-acetyl-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-amino-1H-purin-6-one;9-[(1S,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-9,18-bis[[tert-butyl(dimethyl)silyl]oxy]-3,12-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 161239977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).