2-amino-9-[(6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-4,12-dihydroxy-19-methoxy-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one

C29H42N10O12P2Si — CID 155643347

About 2-amino-9-[(6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-4,12-dihydroxy-19-methoxy-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one

2-amino-9-[(6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-4,12-dihydroxy-19-methoxy-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one (PubChem CID 155643347) has the molecular formula C29H42N10O12P2Si and a molecular weight of 812.75 g/mol. Its IUPAC name is 2-amino-9-[(6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-4,12-dihydroxy-19-methoxy-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-4,12-dihydroxy-19-methoxy-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one
• PubChem CID: 155643347
• Molecular Formula: C29H42N10O12P2Si
• Molecular Weight: 812.75 g/mol
• Exact Mass: 812.22
• IUPAC Name: 2-amino-9-[(6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-4,12-dihydroxy-19-methoxy-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one
• SMILES: CO[C@H]1[C@H]2OP(=O)(O)OCC34C[C@@H]3[C@@H](n3cnc5c(N)ncnc53)[C@H](OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21)[C@@H]4O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H42N10O12P2Si/c1-28(2,3)54(5,6)51-21-19-17(38-11-34-15-22(30)32-10-33-23(15)38)13-7-29(13,21)9-47-53(43,44)50-20-18(45-4)14(8-46-52(41,42)49-19)48-26(20)39-12-35-16-24(39)36-27(31)37-25(16)40/h10-14,17-21,26H,7-9H2,1-6H3,(H,41,42)(H,43,44)(H2,30,32,33)(H3,31,36,37,40)/t13-,14-,17-,18-,19+,20-,21+,26-,29?/m1/s1
• InChIKey: CNOAHMQIRFGPKJ-DKXGOETBSA-N
• XLogP: 2.01
• TPSA: 298.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.75
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 2-amino-9-[(6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-4,12-dihydroxy-19-methoxy-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-4,12-dihydroxy-19-methoxy-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one (CID 155643347) is 2-amino-9-[(6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-4,12-dihydroxy-19-methoxy-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-4,12-dihydroxy-19-methoxy-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-4,12-dihydroxy-19-methoxy-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one is CO[C@H]1[C@H]2OP(=O)(O)OCC34C[C@@H]3[C@@H](n3cnc5c(N)ncnc53)[C@H](OP(=O)(O)OC[C@H]1O[C@H]2n1cnc2c(=O)[nH]c(N)nc21)[C@@H]4O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-amino-9-[(6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-4,12-dihydroxy-19-methoxy-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one?

The InChIKey is CNOAHMQIRFGPKJ-DKXGOETBSA-N. The full InChI is InChI=1S/C29H42N10O12P2Si/c1-28(2,3)54(5,6)51-21-19-17(38-11-34-15-22(30)32-10-33-23(15)38)13-7-29(13,21)9-47-53(43,44)50-20-18(45-4)14(8-46-52(41,42)49-19)48-26(20)39-12-35-16-24(39)36-27(31)37-25(16)40/h10-14,17-21,26H,7-9H2,1-6H3,(H,41,42)(H,43,44)(H2,30,32,33)(H3,31,36,37,40)/t13-,14-,17-,18-,19+,20-,21+,26-,29?/m1/s1.

What are the key properties of 2-amino-9-[(6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-4,12-dihydroxy-19-methoxy-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one?

2-amino-9-[(6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-4,12-dihydroxy-19-methoxy-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one has a molecular weight of 812.75 g/mol, XLogP of 2.01, 5 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(6R,7R,9R,14S,15R,16S,18R,19R)-15-(6-aminopurin-9-yl)-18-[tert-butyl(dimethyl)silyl]oxy-4,12-dihydroxy-19-methoxy-4,12-dioxo-3,5,8,11,13-pentaoxa-4λ5,12λ5-diphosphatetracyclo[12.3.1.16,9.01,16]nonadecan-7-yl]-1H-purin-6-one is sourced from PubChem (CID 155643347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).