9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

C21H24N8O13P2 — CID 137119469

About 9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one

9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 137119469) has the molecular formula C21H24N8O13P2 and a molecular weight of 658.41 g/mol. Its IUPAC name is 9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 137119469
• Molecular Formula: C21H24N8O13P2
• Molecular Weight: 658.41 g/mol
• Exact Mass: 658.09
• IUPAC Name: 9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: Nc1ccnc2c1ncn2C1OC2COP(=O)(O)O[C@@H]3C(COP(=O)(O)O[C@H]2[C@H]1O)OC(n1cnc2c(=O)[nH]cnc21)[C@@H]3O
• InChI: InChI=1S/C21H24N8O13P2/c22-8-1-2-23-17-11(8)26-6-28(17)20-13(30)15-9(39-20)3-37-44(35,36)42-16-10(4-38-43(33,34)41-15)40-21(14(16)31)29-7-27-12-18(29)24-5-25-19(12)32/h1-2,5-7,9-10,13-16,20-21,30-31H,3-4H2,(H2,22,23)(H,33,34)(H,35,36)(H,24,25,32)/t9?,10?,13-,14-,15-,16-,20?,21?/m1/s1
• InChIKey: IHRPTFYERBUTPB-GRYDODSGSA-N
• XLogP: -1.32
• TPSA: 290.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.41
LogP ≤ 5	-1.32
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 9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one (CID 137119469) is 9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is Nc1ccnc2c1ncn2C1OC2COP(=O)(O)O[C@@H]3C(COP(=O)(O)O[C@H]2[C@H]1O)OC(n1cnc2c(=O)[nH]cnc21)[C@@H]3O.

What is the InChIKey of 9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is IHRPTFYERBUTPB-GRYDODSGSA-N. The full InChI is InChI=1S/C21H24N8O13P2/c22-8-1-2-23-17-11(8)26-6-28(17)20-13(30)15-9(39-20)3-37-44(35,36)42-16-10(4-38-43(33,34)41-15)40-21(14(16)31)29-7-27-12-18(29)24-5-25-19(12)32/h1-2,5-7,9-10,13-16,20-21,30-31H,3-4H2,(H2,22,23)(H,33,34)(H,35,36)(H,24,25,32)/t9?,10?,13-,14-,15-,16-,20?,21?/m1/s1.

What are the key properties of 9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one?

9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 658.41 g/mol, XLogP of -1.32, 2 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1S,9R,10S,18R)-17-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 137119469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).