2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-7,16-diselena-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C20H24N10O9P2S2Se2 — CID 166011443

About 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-7,16-diselena-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-7,16-diselena-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 166011443) has the molecular formula C20H24N10O9P2S2Se2 and a molecular weight of 832.47 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-7,16-diselena-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-7,16-diselena-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 166011443
• Molecular Formula: C20H24N10O9P2S2Se2
• Molecular Weight: 832.47 g/mol
• Exact Mass: 833.90
• IUPAC Name: 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-7,16-diselena-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2[Se][C@@H]3COP(O)(=S)O[C@@H]4C(O)[C@H](n5cnc6c(N)ncnc65)[Se][C@@H]4COP(O)(=S)O[C@H]2C3O)c(=O)[nH]1
• InChI: InChI=1S/C20H24N10O9P2S2Se2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(45-18)2-37-41(35,43)39-13-10(31)6(1-36-40(34,42)38-12)44-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,42)(H,35,43)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10?,11?,12+,13+,18-,19-,40?,41?/m1/s1
• InChIKey: UBWJEGTUCUMHBO-FHUDRKDOSA-N
• XLogP: -1.89
• TPSA: 277.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.47
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-7,16-diselena-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-7,16-diselena-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 166011443) is 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-7,16-diselena-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-7,16-diselena-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-7,16-diselena-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2[Se][C@@H]3COP(O)(=S)O[C@@H]4C(O)[C@H](n5cnc6c(N)ncnc65)[Se][C@@H]4COP(O)(=S)O[C@H]2C3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-7,16-diselena-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is UBWJEGTUCUMHBO-FHUDRKDOSA-N. The full InChI is InChI=1S/C20H24N10O9P2S2Se2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(45-18)2-37-41(35,43)39-13-10(31)6(1-36-40(34,42)38-12)44-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,42)(H,35,43)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10?,11?,12+,13+,18-,19-,40?,41?/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-7,16-diselena-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-7,16-diselena-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 832.47 g/mol, XLogP of -1.89, 2 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,10R,15R,17R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,11,13-tetraoxa-7,16-diselena-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 166011443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).