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

C22H28N11O11PS — CID 155476606

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

2-amino-9-[8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-methoxy-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 155476606) has the molecular formula C22H28N11O11PS and a molecular weight of 685.57 g/mol. Its IUPAC name is 2-amino-9-[8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-methoxy-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-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)-9,12-dihydroxy-18-methoxy-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 155476606
• Molecular Formula: C22H28N11O11PS
• Molecular Weight: 685.57 g/mol
• Exact Mass: 685.14
• IUPAC Name: 2-amino-9-[8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-methoxy-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: COC1C2COP(=O)(O)OC3C(CNS(=O)(=O)OC1C(n1cnc4c(=O)[nH]c(N)nc41)O2)CC(n1cnc2c(N)ncnc21)C3O
• InChI: InChI=1S/C22H28N11O11PS/c1-40-15-10-4-41-45(36,37)43-14-8(2-9(13(14)34)32-6-27-11-17(23)25-5-26-18(11)32)3-29-46(38,39)44-16(15)21(42-10)33-7-28-12-19(33)30-22(24)31-20(12)35/h5-10,13-16,21,29,34H,2-4H2,1H3,(H,36,37)(H2,23,25,26)(H3,24,30,31,35)
• InChIKey: YSDFFPUVTORTMZ-UHFFFAOYSA-N
• XLogP: -2.31
• TPSA: 309.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.57
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	6
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)-9,12-dihydroxy-18-methoxy-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-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)-9,12-dihydroxy-18-methoxy-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 155476606) is 2-amino-9-[8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-methoxy-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-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)-9,12-dihydroxy-18-methoxy-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-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)-9,12-dihydroxy-18-methoxy-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is COC1C2COP(=O)(O)OC3C(CNS(=O)(=O)OC1C(n1cnc4c(=O)[nH]c(N)nc41)O2)CC(n1cnc2c(N)ncnc21)C3O.

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

The InChIKey is YSDFFPUVTORTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N11O11PS/c1-40-15-10-4-41-45(36,37)43-14-8(2-9(13(14)34)32-6-27-11-17(23)25-5-26-18(11)32)3-29-46(38,39)44-16(15)21(42-10)33-7-28-12-19(33)30-22(24)31-20(12)35/h5-10,13-16,21,29,34H,2-4H2,1H3,(H,36,37)(H2,23,25,26)(H3,24,30,31,35).

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

2-amino-9-[8-(6-aminopurin-9-yl)-9,12-dihydroxy-18-methoxy-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 685.57 g/mol, XLogP of -2.31, 3 rotatable bonds, 6 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)-9,12-dihydroxy-18-methoxy-3,3,12-trioxo-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 155476606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).