(1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol

C23H29N9O12P2 — CID 162057668

About (1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol

(1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol (PubChem CID 162057668) has the molecular formula C23H29N9O12P2 and a molecular weight of 685.48 g/mol. Its IUPAC name is (1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol.

Molecular Properties

• Compound Name: (1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol
• PubChem CID: 162057668
• Molecular Formula: C23H29N9O12P2
• Molecular Weight: 685.48 g/mol
• Exact Mass: 685.14
• IUPAC Name: (1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol
• SMILES: Nc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)CO[C@H]3C(O)[C@@H](COP(=O)(O)CO[C@H]1C2O)O[C@H]3n1cnc2c(N)ncnc21
• InChI: InChI=1S/C23H29N9O12P2/c24-10-1-2-26-20-13(10)29-6-31(20)22-17-15(33)11(43-22)3-41-46(37,38)9-40-18-16(34)12(4-42-45(35,36)8-39-17)44-23(18)32-7-30-14-19(25)27-5-28-21(14)32/h1-2,5-7,11-12,15-18,22-23,33-34H,3-4,8-9H2,(H2,24,26)(H,35,36)(H,37,38)(H2,25,27,28)/t11-,12-,15?,16?,17+,18+,22-,23-/m1/s1
• InChIKey: BJMDUYDWRBDMNK-CPNKUXBWSA-N
• XLogP: -0.94
• TPSA: 296.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.48
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol?

The IUPAC name of (1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol (CID 162057668) is (1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol.

What is the SMILES notation for (1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol?

The canonical SMILES for (1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol is Nc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)CO[C@H]3C(O)[C@@H](COP(=O)(O)CO[C@H]1C2O)O[C@H]3n1cnc2c(N)ncnc21.

What is the InChIKey of (1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol?

The InChIKey is BJMDUYDWRBDMNK-CPNKUXBWSA-N. The full InChI is InChI=1S/C23H29N9O12P2/c24-10-1-2-26-20-13(10)29-6-31(20)22-17-15(33)11(43-22)3-41-46(37,38)9-40-18-16(34)12(4-42-45(35,36)8-39-17)44-23(18)32-7-30-14-19(25)27-5-28-21(14)32/h1-2,5-7,11-12,15-18,22-23,33-34H,3-4,8-9H2,(H2,24,26)(H,35,36)(H,37,38)(H2,25,27,28)/t11-,12-,15?,16?,17+,18+,22-,23-/m1/s1.

What are the key properties of (1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol?

(1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol has a molecular weight of 685.48 g/mol, XLogP of -0.94, 2 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7R,9R,10S,16R,18R)-9-(7-aminoimidazo[4,5-b]pyridin-3-yl)-18-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol is sourced from PubChem (CID 162057668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).