2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3-dihydro-1H-purin-6-one

C20H26N10O9P2S2 — CID 160526242

About 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3-dihydro-1H-purin-6-one

2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3-dihydro-1H-purin-6-one (PubChem CID 160526242) has the molecular formula C20H26N10O9P2S2 and a molecular weight of 676.57 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3-dihydro-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3-dihydro-1H-purin-6-one
• PubChem CID: 160526242
• Molecular Formula: C20H26N10O9P2S2
• Molecular Weight: 676.57 g/mol
• Exact Mass: 676.08
• IUPAC Name: 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3-dihydro-1H-purin-6-one
• SMILES: Nc1ncnn2c([C@H]3C[C@@H]4OP(O)(=S)OC[C@@H]5C[C@@H](OP(O)(=S)OC[C@H]4O3)[C@H](n3cnc4c3NC(N)NC4=O)O5)cnc12
• InChI: InChI=1S/C20H26N10O9P2S2/c21-15-17-23-3-9(30(17)26-6-24-15)10-2-11-13(37-10)5-35-41(33,43)39-12-1-8(4-34-40(32,42)38-11)36-19(12)29-7-25-14-16(29)27-20(22)28-18(14)31/h3,6-8,10-13,19-20,27H,1-2,4-5,22H2,(H,28,31)(H,32,42)(H,33,43)(H2,21,24,26)/t8-,10+,11-,12+,13+,19+,20?,40?,41?/m0/s1
• InChIKey: PIXAGOGZIGQOEB-PPSXGHCWSA-N
• XLogP: -0.63
• TPSA: 249.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.57
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	6
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 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3-dihydro-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3-dihydro-1H-purin-6-one (CID 160526242) is 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3-dihydro-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3-dihydro-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3-dihydro-1H-purin-6-one is Nc1ncnn2c([C@H]3C[C@@H]4OP(O)(=S)OC[C@@H]5C[C@@H](OP(O)(=S)OC[C@H]4O3)[C@H](n3cnc4c3NC(N)NC4=O)O5)cnc12.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3-dihydro-1H-purin-6-one?

The InChIKey is PIXAGOGZIGQOEB-PPSXGHCWSA-N. The full InChI is InChI=1S/C20H26N10O9P2S2/c21-15-17-23-3-9(30(17)26-6-24-15)10-2-11-13(37-10)5-35-41(33,43)39-12-1-8(4-34-40(32,42)38-11)36-19(12)29-7-25-14-16(29)27-20(22)28-18(14)31/h3,6-8,10-13,19-20,27H,1-2,4-5,22H2,(H,28,31)(H,32,42)(H,33,43)(H2,21,24,26)/t8-,10+,11-,12+,13+,19+,20?,40?,41?/m0/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3-dihydro-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3-dihydro-1H-purin-6-one has a molecular weight of 676.57 g/mol, XLogP of -0.63, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,10S,15S,17R)-8-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2,3-dihydro-1H-purin-6-one is sourced from PubChem (CID 160526242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).