1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(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[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H24N8O13P2 — CID 137132242

About 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(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[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(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[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137132242) has the molecular formula C21H24N8O13P2 and a molecular weight of 658.41 g/mol. Its IUPAC name is 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(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[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(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[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 137132242
• Molecular Formula: C21H24N8O13P2
• Molecular Weight: 658.41 g/mol
• Exact Mass: 658.09
• IUPAC Name: 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(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[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Nc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1ncc2c(=O)[nH]cnc21
• InChI: InChI=1S/C21H24N8O13P2/c22-9-1-2-23-18-12(9)26-7-28(18)20-14(31)15-11(40-20)5-38-44(35,36)42-16-13(30)10(4-37-43(33,34)41-15)39-21(16)29-17-8(3-27-29)19(32)25-6-24-17/h1-3,6-7,10-11,13-16,20-21,30-31H,4-5H2,(H2,22,23)(H,33,34)(H,35,36)(H,24,25,32)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: JUXXTMNLCKYLJT-NNYOXOHSSA-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 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(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[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(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[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137132242) is 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(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[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(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[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(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[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Nc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1ncc2c(=O)[nH]cnc21.

What is the InChIKey of 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(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[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is JUXXTMNLCKYLJT-NNYOXOHSSA-N. The full InChI is InChI=1S/C21H24N8O13P2/c22-9-1-2-23-18-12(9)26-7-28(18)20-14(31)15-11(40-20)5-38-44(35,36)42-16-13(30)10(4-37-43(33,34)41-15)39-21(16)29-17-8(3-27-29)19(32)25-6-24-17/h1-3,6-7,10-11,13-16,20-21,30-31H,4-5H2,(H2,22,23)(H,33,34)(H,35,36)(H,24,25,32)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1.

What are the key properties of 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(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[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(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[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-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 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(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[13.2.1.06,10]octadecan-17-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137132242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).