2-amino-9-[8-(6-aminopurin-9-yl)-3-hydroxy-18-methoxy-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C21H26N11O11PS — CID 155476788

About 2-amino-9-[8-(6-aminopurin-9-yl)-3-hydroxy-18-methoxy-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[8-(6-aminopurin-9-yl)-3-hydroxy-18-methoxy-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 155476788) has the molecular formula C21H26N11O11PS and a molecular weight of 671.55 g/mol. Its IUPAC name is 2-amino-9-[8-(6-aminopurin-9-yl)-3-hydroxy-18-methoxy-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[8-(6-aminopurin-9-yl)-3-hydroxy-18-methoxy-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 155476788
• Molecular Formula: C21H26N11O11PS
• Molecular Weight: 671.55 g/mol
• Exact Mass: 671.13
• IUPAC Name: 2-amino-9-[8-(6-aminopurin-9-yl)-3-hydroxy-18-methoxy-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: COC1C2COS(=O)(=O)NC3CC(n4cnc5c(N)ncnc54)OC3COP(=O)(O)OC1C(n1cnc3c(=O)[nH]c(N)nc31)O2
• InChI: InChI=1S/C21H26N11O11PS/c1-38-14-10-4-40-45(36,37)30-8-2-11(31-6-26-12-16(22)24-5-25-17(12)31)41-9(8)3-39-44(34,35)43-15(14)20(42-10)32-7-27-13-18(32)28-21(23)29-19(13)33/h5-11,14-15,20,30H,2-4H2,1H3,(H,34,35)(H2,22,24,25)(H3,23,28,29,33)
• InChIKey: PAJZIGBWAPQZRE-UHFFFAOYSA-N
• XLogP: -1.94
• TPSA: 298.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.55
LogP ≤ 5	-1.94
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 2-amino-9-[8-(6-aminopurin-9-yl)-3-hydroxy-18-methoxy-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[8-(6-aminopurin-9-yl)-3-hydroxy-18-methoxy-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 155476788) is 2-amino-9-[8-(6-aminopurin-9-yl)-3-hydroxy-18-methoxy-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[8-(6-aminopurin-9-yl)-3-hydroxy-18-methoxy-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[8-(6-aminopurin-9-yl)-3-hydroxy-18-methoxy-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is COC1C2COS(=O)(=O)NC3CC(n4cnc5c(N)ncnc54)OC3COP(=O)(O)OC1C(n1cnc3c(=O)[nH]c(N)nc31)O2.

What is the InChIKey of 2-amino-9-[8-(6-aminopurin-9-yl)-3-hydroxy-18-methoxy-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is PAJZIGBWAPQZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N11O11PS/c1-38-14-10-4-40-45(36,37)30-8-2-11(31-6-26-12-16(22)24-5-25-17(12)31)41-9(8)3-39-44(34,35)43-15(14)20(42-10)32-7-27-13-18(32)28-21(23)29-19(13)33/h5-11,14-15,20,30H,2-4H2,1H3,(H,34,35)(H2,22,24,25)(H3,23,28,29,33).

What are the key properties of 2-amino-9-[8-(6-aminopurin-9-yl)-3-hydroxy-18-methoxy-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[8-(6-aminopurin-9-yl)-3-hydroxy-18-methoxy-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 671.55 g/mol, XLogP of -1.94, 3 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[8-(6-aminopurin-9-yl)-3-hydroxy-18-methoxy-3,12,12-trioxo-2,4,7,13,16-pentaoxa-12λ6-thia-11-aza-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 155476788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).