2-amino-9-[(1R,8S,9R,11R,16R,18R)-9-(6-aminopurin-9-yl)-10,19-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,13-dioxo-2,4,12,14-tetraoxa-17-thia-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one

C34H53N10O10P2SSi2+ — CID 174140478

About 2-amino-9-[(1R,8S,9R,11R,16R,18R)-9-(6-aminopurin-9-yl)-10,19-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,13-dioxo-2,4,12,14-tetraoxa-17-thia-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one

2-amino-9-[(1R,8S,9R,11R,16R,18R)-9-(6-aminopurin-9-yl)-10,19-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,13-dioxo-2,4,12,14-tetraoxa-17-thia-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one (PubChem CID 174140478) has the molecular formula C34H53N10O10P2SSi2+ and a molecular weight of 912.04 g/mol. Its IUPAC name is 2-amino-9-[(1R,8S,9R,11R,16R,18R)-9-(6-aminopurin-9-yl)-10,19-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,13-dioxo-2,4,12,14-tetraoxa-17-thia-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,8S,9R,11R,16R,18R)-9-(6-aminopurin-9-yl)-10,19-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,13-dioxo-2,4,12,14-tetraoxa-17-thia-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one
• PubChem CID: 174140478
• Molecular Formula: C34H53N10O10P2SSi2+
• Molecular Weight: 912.04 g/mol
• Exact Mass: 911.27
• IUPAC Name: 2-amino-9-[(1R,8S,9R,11R,16R,18R)-9-(6-aminopurin-9-yl)-10,19-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,13-dioxo-2,4,12,14-tetraoxa-17-thia-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one
• SMILES: CC(C)(C)[Si](C)(C)OC1[C@H]2OP(=O)(O)OCC34C[C@@H]3[C@@H](n3cnc5c(N)ncnc53)C(O[Si](C)(C)C(C)(C)C)[C@@H]4O[P+](=O)OC[C@H]1S[C@H]2n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C34H52N10O10P2SSi2/c1-32(2,3)58(7,8)53-22-18-12-49-55(46)51-25-23(54-59(9,10)33(4,5)6)21(43-15-39-19-26(35)37-14-38-27(19)43)17-11-34(17,25)13-50-56(47,48)52-24(22)30(57-18)44-16-40-20-28(44)41-31(36)42-29(20)45/h14-18,21-25,30H,11-13H2,1-10H3,(H5-,35,36,37,38,41,42,45,47,48)/p+1/t17-,18-,21-,22?,23?,24-,25+,30-,34?/m1/s1
• InChIKey: AQJMLHGESHKDDJ-ANDKPEBVSA-O
• XLogP: 5.65
• TPSA: 268.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.04
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
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-[(1R,8S,9R,11R,16R,18R)-9-(6-aminopurin-9-yl)-10,19-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,13-dioxo-2,4,12,14-tetraoxa-17-thia-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,8S,9R,11R,16R,18R)-9-(6-aminopurin-9-yl)-10,19-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,13-dioxo-2,4,12,14-tetraoxa-17-thia-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one (CID 174140478) is 2-amino-9-[(1R,8S,9R,11R,16R,18R)-9-(6-aminopurin-9-yl)-10,19-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,13-dioxo-2,4,12,14-tetraoxa-17-thia-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,8S,9R,11R,16R,18R)-9-(6-aminopurin-9-yl)-10,19-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,13-dioxo-2,4,12,14-tetraoxa-17-thia-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,8S,9R,11R,16R,18R)-9-(6-aminopurin-9-yl)-10,19-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,13-dioxo-2,4,12,14-tetraoxa-17-thia-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one is CC(C)(C)[Si](C)(C)OC1[C@H]2OP(=O)(O)OCC34C[C@@H]3[C@@H](n3cnc5c(N)ncnc53)C(O[Si](C)(C)C(C)(C)C)[C@@H]4O[P+](=O)OC[C@H]1S[C@H]2n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-9-[(1R,8S,9R,11R,16R,18R)-9-(6-aminopurin-9-yl)-10,19-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,13-dioxo-2,4,12,14-tetraoxa-17-thia-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one?

The InChIKey is AQJMLHGESHKDDJ-ANDKPEBVSA-O. The full InChI is InChI=1S/C34H52N10O10P2SSi2/c1-32(2,3)58(7,8)53-22-18-12-49-55(46)51-25-23(54-59(9,10)33(4,5)6)21(43-15-39-19-26(35)37-14-38-27(19)43)17-11-34(17,25)13-50-56(47,48)52-24(22)30(57-18)44-16-40-20-28(44)41-31(36)42-29(20)45/h14-18,21-25,30H,11-13H2,1-10H3,(H5-,35,36,37,38,41,42,45,47,48)/p+1/t17-,18-,21-,22?,23?,24-,25+,30-,34?/m1/s1.

What are the key properties of 2-amino-9-[(1R,8S,9R,11R,16R,18R)-9-(6-aminopurin-9-yl)-10,19-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,13-dioxo-2,4,12,14-tetraoxa-17-thia-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one?

2-amino-9-[(1R,8S,9R,11R,16R,18R)-9-(6-aminopurin-9-yl)-10,19-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,13-dioxo-2,4,12,14-tetraoxa-17-thia-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one has a molecular weight of 912.04 g/mol, XLogP of 5.65, 6 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,8S,9R,11R,16R,18R)-9-(6-aminopurin-9-yl)-10,19-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxy-3,13-dioxo-2,4,12,14-tetraoxa-17-thia-3λ5-phospha-13-phosphoniatetracyclo[14.2.1.06,8.06,11]nonadecan-18-yl]-1H-purin-6-one is sourced from PubChem (CID 174140478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).