6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-11-oxo-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one

C20H24N10O13P2S — CID 162769691

About 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-11-oxo-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one

6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-11-oxo-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one (PubChem CID 162769691) has the molecular formula C20H24N10O13P2S and a molecular weight of 706.48 g/mol. Its IUPAC name is 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-11-oxo-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one.

Molecular Properties

• Compound Name: 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-11-oxo-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one
• PubChem CID: 162769691
• Molecular Formula: C20H24N10O13P2S
• Molecular Weight: 706.48 g/mol
• Exact Mass: 706.07
• IUPAC Name: 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-11-oxo-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3O)O[C@H]4n2c(=O)[nH]c3c(N)ncnc32)c(=O)[nH]1
• InChI: InChI=1S/C20H24N10O13P2S/c21-13-7-14(24-3-23-13)30(20(34)26-7)18-12-10(32)6(41-18)2-39-45(37,46)43-11-9(31)5(1-38-44(35,36)42-12)40-17(11)29-4-25-8-15(29)27-19(22)28-16(8)33/h3-6,9-12,17-18,31-32H,1-2H2,(H,26,34)(H,35,36)(H,37,46)(H2,21,23,24)(H3,22,27,28,33)/t5-,6-,9-,10-,11-,12-,17-,18-,45?/m1/s1
• InChIKey: LVAFUQHSVZTTQK-ZCENPSOESA-N
• XLogP: -2.93
• TPSA: 332.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.48
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	8
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 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-11-oxo-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one?

The IUPAC name of 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-11-oxo-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one (CID 162769691) is 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-11-oxo-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one.

What is the SMILES notation for 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-11-oxo-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one?

The canonical SMILES for 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-11-oxo-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3O)O[C@H]4n2c(=O)[nH]c3c(N)ncnc32)c(=O)[nH]1.

What is the InChIKey of 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-11-oxo-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one?

The InChIKey is LVAFUQHSVZTTQK-ZCENPSOESA-N. The full InChI is InChI=1S/C20H24N10O13P2S/c21-13-7-14(24-3-23-13)30(20(34)26-7)18-12-10(32)6(41-18)2-39-45(37,46)43-11-9(31)5(1-38-44(35,36)42-12)40-17(11)29-4-25-8-15(29)27-19(22)28-16(8)33/h3-6,9-12,17-18,31-32H,1-2H2,(H,26,34)(H,35,36)(H,37,46)(H2,21,23,24)(H3,22,27,28,33)/t5-,6-,9-,10-,11-,12-,17-,18-,45?/m1/s1.

What are the key properties of 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-11-oxo-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one?

6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-11-oxo-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one has a molecular weight of 706.48 g/mol, XLogP of -2.93, 2 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-11-oxo-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one is sourced from PubChem (CID 162769691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).