2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(1,2,5-thiadiazol-3-yloxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C17H21N7O13P2S — CID 166634822

About 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(1,2,5-thiadiazol-3-yloxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(1,2,5-thiadiazol-3-yloxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 166634822) has the molecular formula C17H21N7O13P2S and a molecular weight of 625.41 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(1,2,5-thiadiazol-3-yloxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(1,2,5-thiadiazol-3-yloxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 166634822
• Molecular Formula: C17H21N7O13P2S
• Molecular Weight: 625.41 g/mol
• Exact Mass: 625.04
• IUPAC Name: 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(1,2,5-thiadiazol-3-yloxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Oc5cnsn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
• InChI: InChI=1S/C17H21N7O13P2S/c18-17-21-14-11(15(26)22-17)19-5-24(14)16-13-12(25)8(34-16)4-32-38(27,28)36-6-1-10(35-9-2-20-40-23-9)33-7(6)3-31-39(29,30)37-13/h2,5-8,10,12-13,16,25H,1,3-4H2,(H,27,28)(H,29,30)(H3,18,21,22,26)/t6-,7+,8+,10-,12+,13+,16+/m0/s1
• InChIKey: OXMOTMRUCJLREW-JRJMFNQJSA-N
• XLogP: -0.98
• TPSA: 274.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.41
LogP ≤ 5	-0.98
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 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(1,2,5-thiadiazol-3-yloxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(1,2,5-thiadiazol-3-yloxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 166634822) is 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(1,2,5-thiadiazol-3-yloxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(1,2,5-thiadiazol-3-yloxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(1,2,5-thiadiazol-3-yloxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](Oc5cnsn5)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(1,2,5-thiadiazol-3-yloxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is OXMOTMRUCJLREW-JRJMFNQJSA-N. The full InChI is InChI=1S/C17H21N7O13P2S/c18-17-21-14-11(15(26)22-17)19-5-24(14)16-13-12(25)8(34-16)4-32-38(27,28)36-6-1-10(35-9-2-20-40-23-9)33-7(6)3-31-39(29,30)37-13/h2,5-8,10,12-13,16,25H,1,3-4H2,(H,27,28)(H,29,30)(H3,18,21,22,26)/t6-,7+,8+,10-,12+,13+,16+/m0/s1.

What are the key properties of 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(1,2,5-thiadiazol-3-yloxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(1,2,5-thiadiazol-3-yloxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 625.41 g/mol, XLogP of -0.98, 3 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8S,10S,15R,17R,18R)-3,12,18-trihydroxy-3,12-dioxo-8-(1,2,5-thiadiazol-3-yloxy)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 166634822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).