2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one

C22H25N9O11P2S2 — CID 137132699

About 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one (PubChem CID 137132699) has the molecular formula C22H25N9O11P2S2 and a molecular weight of 717.58 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one
• PubChem CID: 137132699
• Molecular Formula: C22H25N9O11P2S2
• Molecular Weight: 717.58 g/mol
• Exact Mass: 717.06
• IUPAC Name: 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1
• InChI: InChI=1S/C22H25N9O11P2S2/c23-8-1-2-25-16-10(8)26-6-30(16)19-14-15-22(40-19,4-37-14)5-39-44(36,45)41-13-12(32)9(3-38-43(34,35)42-15)46-20(13)31-7-27-11-17(31)28-21(24)29-18(11)33/h1-2,6-7,9,12-15,19-20,32H,3-5H2,(H2,23,25)(H,34,35)(H,36,45)(H3,24,28,29,33)/t9-,12-,13-,14-,15+,19-,20-,22-,44?/m1/s1
• InChIKey: XXTKVYHEZVCQHZ-BKGXSQTISA-N
• XLogP: -0.50
• TPSA: 279.46 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	717.58
LogP ≤ 5	-0.50
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 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one (CID 137132699) is 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(=O)(O)O[C@H]4[C@H]5OC[C@]4(COP(O)(=S)O[C@@H]2[C@@H]3O)O[C@H]5n2cnc3c(N)ccnc32)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one?

The InChIKey is XXTKVYHEZVCQHZ-BKGXSQTISA-N. The full InChI is InChI=1S/C22H25N9O11P2S2/c23-8-1-2-25-16-10(8)26-6-30(16)19-14-15-22(40-19,4-37-14)5-39-44(36,45)41-13-12(32)9(3-38-43(34,35)42-15)46-20(13)31-7-27-11-17(31)28-21(24)29-18(11)33/h1-2,6-7,9,12-15,19-20,32H,3-5H2,(H2,23,25)(H,34,35)(H,36,45)(H3,24,28,29,33)/t9-,12-,13-,14-,15+,19-,20-,22-,44?/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one has a molecular weight of 717.58 g/mol, XLogP of -0.50, 2 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,7R,9R,14S,15R,19R,20S)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4,12,20-trihydroxy-12-oxo-4-sulfanylidene-3,5,11,13,16,18-hexaoxa-8-thia-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-1H-purin-6-one is sourced from PubChem (CID 137132699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).