9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one

C21H24N10O13P2 — CID 166177457

About 9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one

9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one (PubChem CID 166177457) has the molecular formula C21H24N10O13P2 and a molecular weight of 686.43 g/mol. Its IUPAC name is 9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one
• PubChem CID: 166177457
• Molecular Formula: C21H24N10O13P2
• Molecular Weight: 686.43 g/mol
• Exact Mass: 686.10
• IUPAC Name: 9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one
• SMILES: [H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H]5OC[C@]4(COP(=O)(O)O[C@H]2C3O)O[C@H]5n2cnc3c(N)ncnc32)C(=O)N1
• InChI: InChI=1S/C21H24N10O13P2/c22-14-8-15(25-4-24-14)30(5-26-8)19-12-13-21(42-19,2-38-12)3-40-46(36,37)43-11-10(32)7(1-39-45(34,35)44-13)41-18(11)31-6-27-9-16(31)28-20(23)29-17(9)33/h4-7,9-13,18-19,32H,1-3H2,(H,34,35)(H,36,37)(H2,22,24,25)(H2,23,29,33)/t7-,9?,10?,11+,12+,13?,18-,19-,21-/m1/s1
• InChIKey: IJMGAGHJRRJFLK-RRAKBQRVSA-N
• XLogP: -2.65
• TPSA: 309.97 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	686.43
LogP ≤ 5	-2.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one?

The IUPAC name of 9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one (CID 166177457) is 9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one.

What is the SMILES notation for 9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one?

The canonical SMILES for 9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one is [H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H]5OC[C@]4(COP(=O)(O)O[C@H]2C3O)O[C@H]5n2cnc3c(N)ncnc32)C(=O)N1.

What is the InChIKey of 9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one?

The InChIKey is IJMGAGHJRRJFLK-RRAKBQRVSA-N. The full InChI is InChI=1S/C21H24N10O13P2/c22-14-8-15(25-4-24-14)30(5-26-8)19-12-13-21(42-19,2-38-12)3-40-46(36,37)43-11-10(32)7(1-39-45(34,35)44-13)41-18(11)31-6-27-9-16(31)28-20(23)29-17(9)33/h4-7,9-13,18-19,32H,1-3H2,(H,34,35)(H,36,37)(H2,22,24,25)(H2,23,29,33)/t7-,9?,10?,11+,12+,13?,18-,19-,21-/m1/s1.

What are the key properties of 9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one?

9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one has a molecular weight of 686.43 g/mol, XLogP of -2.65, 2 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6S,7R,9R,15S,19R)-19-(6-aminopurin-9-yl)-4,12,20-trihydroxy-4,12-dioxo-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-2-imino-5H-purin-6-one is sourced from PubChem (CID 166177457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).