2-amino-9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12,12-trioxo-3,5,8,13,16,18-hexaoxa-12λ6-thia-11-aza-4λ5-phosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one

C22H26N11O12PS — CID 155476730

About 2-amino-9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12,12-trioxo-3,5,8,13,16,18-hexaoxa-12λ6-thia-11-aza-4λ5-phosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one

2-amino-9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12,12-trioxo-3,5,8,13,16,18-hexaoxa-12λ6-thia-11-aza-4λ5-phosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one (PubChem CID 155476730) has the molecular formula C22H26N11O12PS and a molecular weight of 699.56 g/mol. Its IUPAC name is 2-amino-9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12,12-trioxo-3,5,8,13,16,18-hexaoxa-12λ6-thia-11-aza-4λ5-phosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12,12-trioxo-3,5,8,13,16,18-hexaoxa-12λ6-thia-11-aza-4λ5-phosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one
• PubChem CID: 155476730
• Molecular Formula: C22H26N11O12PS
• Molecular Weight: 699.56 g/mol
• Exact Mass: 699.12
• IUPAC Name: 2-amino-9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12,12-trioxo-3,5,8,13,16,18-hexaoxa-12λ6-thia-11-aza-4λ5-phosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one
• SMILES: COC1C2CNS(=O)(=O)OC3C4OCC3(COP(=O)(O)OC1C(n1cnc3c(=O)[nH]c(N)nc31)O2)OC4n1cnc2c(N)ncnc21
• InChI: InChI=1S/C22H26N11O12PS/c1-39-11-8-2-29-47(37,38)45-14-13-20(32-6-27-9-15(23)25-5-26-16(9)32)43-22(14,3-40-13)4-41-46(35,36)44-12(11)19(42-8)33-7-28-10-17(33)30-21(24)31-18(10)34/h5-8,11-14,19-20,29H,2-4H2,1H3,(H,35,36)(H2,23,25,26)(H3,24,30,31,34)
• InChIKey: SGONLRJYGNVWQD-UHFFFAOYSA-N
• XLogP: -2.56
• TPSA: 307.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.56
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12,12-trioxo-3,5,8,13,16,18-hexaoxa-12λ6-thia-11-aza-4λ5-phosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12,12-trioxo-3,5,8,13,16,18-hexaoxa-12λ6-thia-11-aza-4λ5-phosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one (CID 155476730) is 2-amino-9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12,12-trioxo-3,5,8,13,16,18-hexaoxa-12λ6-thia-11-aza-4λ5-phosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12,12-trioxo-3,5,8,13,16,18-hexaoxa-12λ6-thia-11-aza-4λ5-phosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12,12-trioxo-3,5,8,13,16,18-hexaoxa-12λ6-thia-11-aza-4λ5-phosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one is COC1C2CNS(=O)(=O)OC3C4OCC3(COP(=O)(O)OC1C(n1cnc3c(=O)[nH]c(N)nc31)O2)OC4n1cnc2c(N)ncnc21.

What is the InChIKey of 2-amino-9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12,12-trioxo-3,5,8,13,16,18-hexaoxa-12λ6-thia-11-aza-4λ5-phosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one?

The InChIKey is SGONLRJYGNVWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N11O12PS/c1-39-11-8-2-29-47(37,38)45-14-13-20(32-6-27-9-15(23)25-5-26-16(9)32)43-22(14,3-40-13)4-41-46(35,36)44-12(11)19(42-8)33-7-28-10-17(33)30-21(24)31-18(10)34/h5-8,11-14,19-20,29H,2-4H2,1H3,(H,35,36)(H2,23,25,26)(H3,24,30,31,34).

What are the key properties of 2-amino-9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12,12-trioxo-3,5,8,13,16,18-hexaoxa-12λ6-thia-11-aza-4λ5-phosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one?

2-amino-9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12,12-trioxo-3,5,8,13,16,18-hexaoxa-12λ6-thia-11-aza-4λ5-phosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one has a molecular weight of 699.56 g/mol, XLogP of -2.56, 3 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-methoxy-4,12,12-trioxo-3,5,8,13,16,18-hexaoxa-12λ6-thia-11-aza-4λ5-phosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one is sourced from PubChem (CID 155476730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).