9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-(hydroxymethyl)-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]-2-methyl-1H-purin-6-one

C23H27N10O12PS — CID 157383555

About 9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-(hydroxymethyl)-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]-2-methyl-1H-purin-6-one

9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-(hydroxymethyl)-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]-2-methyl-1H-purin-6-one (PubChem CID 157383555) has the molecular formula C23H27N10O12PS and a molecular weight of 698.57 g/mol. Its IUPAC name is 9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-(hydroxymethyl)-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]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-(hydroxymethyl)-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]-2-methyl-1H-purin-6-one
• PubChem CID: 157383555
• Molecular Formula: C23H27N10O12PS
• Molecular Weight: 698.57 g/mol
• Exact Mass: 698.13
• IUPAC Name: 9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-(hydroxymethyl)-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]-2-methyl-1H-purin-6-one
• SMILES: Cc1nc2c(ncn2C2OC3CNS(=O)(=O)OC4C5OCC4(COP(=O)(O)OC2C3CO)OC5n2cnc3c(N)ncnc32)c(=O)[nH]1
• InChI: InChI=1S/C23H27N10O12PS/c1-9-30-19-13(20(35)31-9)28-8-33(19)21-14-10(3-34)11(42-21)2-29-47(38,39)45-16-15-22(32-7-27-12-17(24)25-6-26-18(12)32)43-23(16,4-40-15)5-41-46(36,37)44-14/h6-8,10-11,14-16,21-22,29,34H,2-5H2,1H3,(H,36,37)(H2,24,25,26)(H,30,31,35)
• InChIKey: QZPAWRJJFRESFG-UHFFFAOYSA-N
• XLogP: -2.24
• TPSA: 292.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.57
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-(hydroxymethyl)-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]-2-methyl-1H-purin-6-one?

The IUPAC name of 9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-(hydroxymethyl)-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]-2-methyl-1H-purin-6-one (CID 157383555) is 9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-(hydroxymethyl)-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]-2-methyl-1H-purin-6-one.

What is the SMILES notation for 9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-(hydroxymethyl)-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]-2-methyl-1H-purin-6-one?

The canonical SMILES for 9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-(hydroxymethyl)-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]-2-methyl-1H-purin-6-one is Cc1nc2c(ncn2C2OC3CNS(=O)(=O)OC4C5OCC4(COP(=O)(O)OC2C3CO)OC5n2cnc3c(N)ncnc32)c(=O)[nH]1.

What is the InChIKey of 9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-(hydroxymethyl)-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]-2-methyl-1H-purin-6-one?

The InChIKey is QZPAWRJJFRESFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N10O12PS/c1-9-30-19-13(20(35)31-9)28-8-33(19)21-14-10(3-34)11(42-21)2-29-47(38,39)45-16-15-22(32-7-27-12-17(24)25-6-26-18(12)32)43-23(16,4-40-15)5-41-46(36,37)44-14/h6-8,10-11,14-16,21-22,29,34H,2-5H2,1H3,(H,36,37)(H2,24,25,26)(H,30,31,35).

What are the key properties of 9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-(hydroxymethyl)-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]-2-methyl-1H-purin-6-one?

9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-(hydroxymethyl)-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]-2-methyl-1H-purin-6-one has a molecular weight of 698.57 g/mol, XLogP of -2.24, 3 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[19-(6-aminopurin-9-yl)-4-hydroxy-20-(hydroxymethyl)-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]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 157383555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).