2-amino-9-[(1R,7R,8R,10R,15S,16R,20R)-4,7,13-trihydroxy-20-(6-methylpurin-9-yl)-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one

C22H25N9O11P2S2 — CID 158383525

About 2-amino-9-[(1R,7R,8R,10R,15S,16R,20R)-4,7,13-trihydroxy-20-(6-methylpurin-9-yl)-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one

2-amino-9-[(1R,7R,8R,10R,15S,16R,20R)-4,7,13-trihydroxy-20-(6-methylpurin-9-yl)-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one (PubChem CID 158383525) has the molecular formula C22H25N9O11P2S2 and a molecular weight of 717.58 g/mol. Its IUPAC name is 2-amino-9-[(1R,7R,8R,10R,15S,16R,20R)-4,7,13-trihydroxy-20-(6-methylpurin-9-yl)-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,7R,8R,10R,15S,16R,20R)-4,7,13-trihydroxy-20-(6-methylpurin-9-yl)-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one
• PubChem CID: 158383525
• Molecular Formula: C22H25N9O11P2S2
• Molecular Weight: 717.58 g/mol
• Exact Mass: 717.06
• IUPAC Name: 2-amino-9-[(1R,7R,8R,10R,15S,16R,20R)-4,7,13-trihydroxy-20-(6-methylpurin-9-yl)-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one
• SMILES: Cc1ncnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]1O[C@@H](n2cnc4c(=O)[nH]c(N)nc42)[C@H](O)C1OP(O)(=S)OC3
• InChI: InChI=1S/C22H25N9O11P2S2/c1-8-10-16(25-5-24-8)30(6-26-10)20-14-15-22(40-20,3-36-14)4-38-44(35,46)41-13-9(2-37-43(34,45)42-15)39-19(12(13)32)31-7-27-11-17(31)28-21(23)29-18(11)33/h5-7,9,12-15,19-20,32H,2-4H2,1H3,(H,34,45)(H,35,46)(H3,23,28,29,33)/t9-,12-,13?,14-,15+,19-,20-,22-,43?,44?/m1/s1
• InChIKey: WYNRPTZBQCNYQP-RLSMHEGYSA-N
• XLogP: -0.97
• TPSA: 258.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.58
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	5
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,7R,8R,10R,15S,16R,20R)-4,7,13-trihydroxy-20-(6-methylpurin-9-yl)-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,7R,8R,10R,15S,16R,20R)-4,7,13-trihydroxy-20-(6-methylpurin-9-yl)-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one (CID 158383525) is 2-amino-9-[(1R,7R,8R,10R,15S,16R,20R)-4,7,13-trihydroxy-20-(6-methylpurin-9-yl)-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,7R,8R,10R,15S,16R,20R)-4,7,13-trihydroxy-20-(6-methylpurin-9-yl)-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,7R,8R,10R,15S,16R,20R)-4,7,13-trihydroxy-20-(6-methylpurin-9-yl)-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one is Cc1ncnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2OP(O)(=S)OC[C@H]1O[C@@H](n2cnc4c(=O)[nH]c(N)nc42)[C@H](O)C1OP(O)(=S)OC3.

What is the InChIKey of 2-amino-9-[(1R,7R,8R,10R,15S,16R,20R)-4,7,13-trihydroxy-20-(6-methylpurin-9-yl)-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one?

The InChIKey is WYNRPTZBQCNYQP-RLSMHEGYSA-N. The full InChI is InChI=1S/C22H25N9O11P2S2/c1-8-10-16(25-5-24-8)30(6-26-10)20-14-15-22(40-20,3-36-14)4-38-44(35,46)41-13-9(2-37-43(34,45)42-15)39-19(12(13)32)31-7-27-11-17(31)28-21(23)29-18(11)33/h5-7,9,12-15,19-20,32H,2-4H2,1H3,(H,34,45)(H,35,46)(H3,23,28,29,33)/t9-,12-,13?,14-,15+,19-,20-,22-,43?,44?/m1/s1.

What are the key properties of 2-amino-9-[(1R,7R,8R,10R,15S,16R,20R)-4,7,13-trihydroxy-20-(6-methylpurin-9-yl)-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one?

2-amino-9-[(1R,7R,8R,10R,15S,16R,20R)-4,7,13-trihydroxy-20-(6-methylpurin-9-yl)-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one has a molecular weight of 717.58 g/mol, XLogP of -0.97, 2 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,7R,8R,10R,15S,16R,20R)-4,7,13-trihydroxy-20-(6-methylpurin-9-yl)-4,13-bis(sulfanylidene)-3,5,9,12,14,17,19-heptaoxa-4λ5,13λ5-diphosphatetracyclo[14.2.2.01,15.06,10]icosan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 158383525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).