2-amino-9-[(1R,6R,8R,9S,16R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-19-fluoro-3,9,13-trihydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one

C22H26FN9O12P2 — CID 158248306

About 2-amino-9-[(1R,6R,8R,9S,16R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-19-fluoro-3,9,13-trihydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,9S,16R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-19-fluoro-3,9,13-trihydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one (PubChem CID 158248306) has the molecular formula C22H26FN9O12P2 and a molecular weight of 689.45 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9S,16R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-19-fluoro-3,9,13-trihydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9S,16R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-19-fluoro-3,9,13-trihydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one
• PubChem CID: 158248306
• Molecular Formula: C22H26FN9O12P2
• Molecular Weight: 689.45 g/mol
• Exact Mass: 689.12
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9S,16R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-19-fluoro-3,9,13-trihydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)COC4[C@@H](COP(=O)(O)O[C@H]2C3F)O[C@@H](n2cnc3c(N)ccnc32)[C@H]4O)c(=O)[nH]1
• InChI: InChI=1S/C22H26FN9O12P2/c23-11-9-3-40-45(35,36)7-39-15-10(43-20(14(15)33)31-5-27-12-8(24)1-2-26-17(12)31)4-41-46(37,38)44-16(11)21(42-9)32-6-28-13-18(32)29-22(25)30-19(13)34/h1-2,5-6,9-11,14-16,20-21,33H,3-4,7H2,(H2,24,26)(H,35,36)(H,37,38)(H3,25,29,30,34)/t9-,10-,11?,14+,15?,16+,20-,21-/m1/s1
• InChIKey: GGKAESYIQXQIAJ-ZJMRQODOSA-N
• XLogP: -0.72
• TPSA: 296.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.45
LogP ≤ 5	-0.72
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,9S,16R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-19-fluoro-3,9,13-trihydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,9S,16R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-19-fluoro-3,9,13-trihydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one (CID 158248306) is 2-amino-9-[(1R,6R,8R,9S,16R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-19-fluoro-3,9,13-trihydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,9S,16R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-19-fluoro-3,9,13-trihydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9S,16R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-19-fluoro-3,9,13-trihydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)COC4[C@@H](COP(=O)(O)O[C@H]2C3F)O[C@@H](n2cnc3c(N)ccnc32)[C@H]4O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,9S,16R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-19-fluoro-3,9,13-trihydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one?

The InChIKey is GGKAESYIQXQIAJ-ZJMRQODOSA-N. The full InChI is InChI=1S/C22H26FN9O12P2/c23-11-9-3-40-45(35,36)7-39-15-10(43-20(14(15)33)31-5-27-12-8(24)1-2-26-17(12)31)4-41-46(37,38)44-16(11)21(42-9)32-6-28-13-18(32)29-22(25)30-19(13)34/h1-2,5-6,9-11,14-16,20-21,33H,3-4,7H2,(H2,24,26)(H,35,36)(H,37,38)(H3,25,29,30,34)/t9-,10-,11?,14+,15?,16+,20-,21-/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,9S,16R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-19-fluoro-3,9,13-trihydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,9S,16R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-19-fluoro-3,9,13-trihydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one has a molecular weight of 689.45 g/mol, XLogP of -0.72, 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,9S,16R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-19-fluoro-3,9,13-trihydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-18-yl]-1H-purin-6-one is sourced from PubChem (CID 158248306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).