2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one

C21H27N11O10P2S — CID 161064905

About 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 161064905) has the molecular formula C21H27N11O10P2S and a molecular weight of 687.53 g/mol. Its IUPAC name is 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 161064905
• Molecular Formula: C21H27N11O10P2S
• Molecular Weight: 687.53 g/mol
• Exact Mass: 687.11
• IUPAC Name: 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)C[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)N[C@H]3[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C21H27N11O10P2S/c22-15-11-16(25-4-24-15)31(5-26-11)19-13(33)7-3-43(36,45)39-2-9-10(30-44(37,38)40-1-8(7)41-19)14(34)20(42-9)32-6-27-12-17(32)28-21(23)29-18(12)35/h4-10,13-14,19-20,33-34H,1-3H2,(H,36,45)(H2,22,24,25)(H2,30,37,38)(H3,23,28,29,35)/t7-,8-,9-,10-,13-,14-,19-,20-,43?/m1/s1
• InChIKey: XDZIESYVWRVTOU-KLJIOQTGSA-N
• XLogP: -2.34
• TPSA: 306.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.53
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one (CID 161064905) is 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)C[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)N[C@H]3[C@H]2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is XDZIESYVWRVTOU-KLJIOQTGSA-N. The full InChI is InChI=1S/C21H27N11O10P2S/c22-15-11-16(25-4-24-15)31(5-26-11)19-13(33)7-3-43(36,45)39-2-9-10(30-44(37,38)40-1-8(7)41-19)14(34)20(42-9)32-6-27-12-17(32)28-21(23)29-18(12)35/h4-10,13-14,19-20,33-34H,1-3H2,(H,36,45)(H2,22,24,25)(H2,30,37,38)(H3,23,28,29,35)/t7-,8-,9-,10-,13-,14-,19-,20-,43?/m1/s1.

What are the key properties of 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 687.53 g/mol, XLogP of -2.34, 2 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6S,8R,9R,10S,15S,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3-oxo-12-sulfanylidene-4,7,13,16-tetraoxa-2-aza-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 161064905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).