3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one

C23H26N10O9P2S2 — CID 148916704

About 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one

3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one (PubChem CID 148916704) has the molecular formula C23H26N10O9P2S2 and a molecular weight of 712.60 g/mol. Its IUPAC name is 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one.

Molecular Properties

• Compound Name: 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one
• PubChem CID: 148916704
• Molecular Formula: C23H26N10O9P2S2
• Molecular Weight: 712.60 g/mol
• Exact Mass: 712.08
• IUPAC Name: 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one
• SMILES: Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)OC[C@H]21)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21
• InChI: InChI=1S/C23H26N10O9P2S2/c24-18-14-19(27-7-26-18)32(8-28-14)12-3-10-4-38-44(37,46)42-17-16(34)13(6-40-43(36,45)39-5-11(10)12)41-22(17)33-9-29-15-20(33)30-23-25-1-2-31(23)21(15)35/h1-2,7-13,16-17,22,34H,3-6H2,(H,25,30)(H,36,45)(H,37,46)(H2,24,26,27)/t10-,11-,12-,13-,16-,17-,22-,43?,44?/m1/s1
• InChIKey: PJRUXQQTRIRHMC-DEKFPDBUSA-N
• XLogP: 0.11
• TPSA: 244.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.60
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one?

The IUPAC name of 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one (CID 148916704) is 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one.

What is the SMILES notation for 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one?

The canonical SMILES for 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one is Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)OC[C@H]21)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.

What is the InChIKey of 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one?

The InChIKey is PJRUXQQTRIRHMC-DEKFPDBUSA-N. The full InChI is InChI=1S/C23H26N10O9P2S2/c24-18-14-19(27-7-26-18)32(8-28-14)12-3-10-4-38-44(37,46)42-17-16(34)13(6-40-43(36,45)39-5-11(10)12)41-22(17)33-9-29-15-20(33)30-23-25-1-2-31(23)21(15)35/h1-2,7-13,16-17,22,34H,3-6H2,(H,25,30)(H,36,45)(H,37,46)(H2,24,26,27)/t10-,11-,12-,13-,16-,17-,22-,43?,44?/m1/s1.

What are the key properties of 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one?

3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one has a molecular weight of 712.60 g/mol, XLogP of 0.11, 2 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 148916704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).