2-amino-9-[(1R,6S,7R,10R,15S,16R,20R,22R)-22-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-bis(sulfanylidene)-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]-1H-purin-6-one

C22H24N10O11P2S2 — CID 155528309

About 2-amino-9-[(1R,6S,7R,10R,15S,16R,20R,22R)-22-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-bis(sulfanylidene)-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]-1H-purin-6-one

2-amino-9-[(1R,6S,7R,10R,15S,16R,20R,22R)-22-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-bis(sulfanylidene)-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]-1H-purin-6-one (PubChem CID 155528309) has the molecular formula C22H24N10O11P2S2 and a molecular weight of 730.57 g/mol. Its IUPAC name is 2-amino-9-[(1R,6S,7R,10R,15S,16R,20R,22R)-22-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-bis(sulfanylidene)-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6S,7R,10R,15S,16R,20R,22R)-22-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-bis(sulfanylidene)-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]-1H-purin-6-one
• PubChem CID: 155528309
• Molecular Formula: C22H24N10O11P2S2
• Molecular Weight: 730.57 g/mol
• Exact Mass: 730.05
• IUPAC Name: 2-amino-9-[(1R,6S,7R,10R,15S,16R,20R,22R)-22-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-bis(sulfanylidene)-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@]34CO[C@@H]2[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n5cnc6c(N)ncnc65)O2)[C@@H]3OP(O)(=S)OC4)c(=O)[nH]1
• InChI: InChI=1S/C22H24N10O11P2S2/c23-14-8-15(26-5-25-14)31(6-27-8)18-10-12-21(40-18,1-36-10)3-38-45(35,47)43-13-11-19(32-7-28-9-16(32)29-20(24)30-17(9)33)41-22(13,2-37-11)4-39-44(34,46)42-12/h5-7,10-13,18-19H,1-4H2,(H,34,46)(H,35,47)(H2,23,25,26)(H3,24,29,30,33)/t10-,11-,12+,13+,18-,19-,21-,22-,44?,45?/m1/s1
• InChIKey: UHCVNQUWXAJJJN-UAMCCBPASA-N
• XLogP: -1.29
• TPSA: 273.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.57
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1R,6S,7R,10R,15S,16R,20R,22R)-22-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-bis(sulfanylidene)-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6S,7R,10R,15S,16R,20R,22R)-22-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-bis(sulfanylidene)-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]-1H-purin-6-one (CID 155528309) is 2-amino-9-[(1R,6S,7R,10R,15S,16R,20R,22R)-22-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-bis(sulfanylidene)-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6S,7R,10R,15S,16R,20R,22R)-22-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-bis(sulfanylidene)-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6S,7R,10R,15S,16R,20R,22R)-22-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-bis(sulfanylidene)-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@]34CO[C@@H]2[C@@H]3OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n5cnc6c(N)ncnc65)O2)[C@@H]3OP(O)(=S)OC4)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6S,7R,10R,15S,16R,20R,22R)-22-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-bis(sulfanylidene)-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]-1H-purin-6-one?

The InChIKey is UHCVNQUWXAJJJN-UAMCCBPASA-N. The full InChI is InChI=1S/C22H24N10O11P2S2/c23-14-8-15(26-5-25-14)31(6-27-8)18-10-12-21(40-18,1-36-10)3-38-45(35,47)43-13-11-19(32-7-28-9-16(32)29-20(24)30-17(9)33)41-22(13,2-37-11)4-39-44(34,46)42-12/h5-7,10-13,18-19H,1-4H2,(H,34,46)(H,35,47)(H2,23,25,26)(H3,24,29,30,33)/t10-,11-,12+,13+,18-,19-,21-,22-,44?,45?/m1/s1.

What are the key properties of 2-amino-9-[(1R,6S,7R,10R,15S,16R,20R,22R)-22-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-bis(sulfanylidene)-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]-1H-purin-6-one?

2-amino-9-[(1R,6S,7R,10R,15S,16R,20R,22R)-22-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-bis(sulfanylidene)-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]-1H-purin-6-one has a molecular weight of 730.57 g/mol, XLogP of -1.29, 2 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6S,7R,10R,15S,16R,20R,22R)-22-(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-bis(sulfanylidene)-3,5,8,12,14,17,19,21-octaoxa-4λ5,13λ5-diphosphapentacyclo[14.2.2.27,10.01,15.06,10]docosan-20-yl]-1H-purin-6-one is sourced from PubChem (CID 155528309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).