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

C41H49N19O20P4S8 — CID 158354842

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

2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one;9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2-methyl-1H-purin-6-one (PubChem CID 158354842) has the molecular formula C41H49N19O20P4S8 and a molecular weight of 1508.39 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one;9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one;9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2-methyl-1H-purin-6-one
• PubChem CID: 158354842
• Molecular Formula: C41H49N19O20P4S8
• Molecular Weight: 1508.39 g/mol
• Exact Mass: 1507.01
• IUPAC Name: 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one;9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2-methyl-1H-purin-6-one
• SMILES: Cc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@@H]4[C@H](O)[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3O)S[C@H]4n2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@@H]4[C@H](O)[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3O)S[C@H]4n2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1
• InChI: InChI=1S/C21H25N9O10P2S4.C20H24N10O10P2S4/c1-6-25-15-9(17(33)26-6)23-4-29(15)19-13-11(31)7(45-19)2-37-42(36,44)40-14-12(32)8(3-38-41(35,43)39-13)46-20(14)30-5-24-10-16(30)27-21(22)28-18(10)34;21-19-25-13-7(15(33)27-19)23-3-29(13)17-11-9(31)5(45-17)1-37-41(35,43)39-12-10(32)6(2-38-42(36,44)40-11)46-18(12)30-4-24-8-14(30)26-20(22)28-16(8)34/h4-5,7-8,11-14,19-20,31-32H,2-3H2,1H3,(H,35,43)(H,36,44)(H,25,26,33)(H3,22,27,28,34);3-6,9-12,17-18,31-32H,1-2H2,(H,35,43)(H,36,44)(H3,21,25,27,33)(H3,22,26,28,34)/t7-,8-,11-,12-,13-,14-,19-,20-,41?,42?;5-,6-,9-,10-,11-,12-,17-,18-,41?,42?/m11/s1
• InChIKey: GSTAJZVZLWTMBU-KKKFOQLYSA-N
• XLogP: -2.04
• TPSA: 568.02 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 4
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1508.39
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one;9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2-methyl-1H-purin-6-one (CID 158354842) is 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one;9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2-methyl-1H-purin-6-one.

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

The canonical SMILES for 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one;9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2-methyl-1H-purin-6-one is Cc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@@H]4[C@H](O)[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3O)S[C@H]4n2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1.Nc1nc2c(ncn2[C@@H]2S[C@@H]3COP(O)(=S)O[C@@H]4[C@H](O)[C@@H](COP(O)(=S)O[C@@H]2[C@@H]3O)S[C@H]4n2cnc3c(=O)[nH]c(N)nc32)c(=O)[nH]1.

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

The InChIKey is GSTAJZVZLWTMBU-KKKFOQLYSA-N. The full InChI is InChI=1S/C21H25N9O10P2S4.C20H24N10O10P2S4/c1-6-25-15-9(17(33)26-6)23-4-29(15)19-13-11(31)7(45-19)2-37-42(36,44)40-14-12(32)8(3-38-41(35,43)39-13)46-20(14)30-5-24-10-16(30)27-21(22)28-18(10)34;21-19-25-13-7(15(33)27-19)23-3-29(13)17-11-9(31)5(45-17)1-37-41(35,43)39-12-10(32)6(2-38-42(36,44)40-11)46-18(12)30-4-24-8-14(30)26-20(22)28-16(8)34/h4-5,7-8,11-14,19-20,31-32H,2-3H2,1H3,(H,35,43)(H,36,44)(H,25,26,33)(H3,22,27,28,34);3-6,9-12,17-18,31-32H,1-2H2,(H,35,43)(H,36,44)(H3,21,25,27,33)(H3,22,26,28,34)/t7-,8-,11-,12-,13-,14-,19-,20-,41?,42?;5-,6-,9-,10-,11-,12-,17-,18-,41?,42?/m11/s1.

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

2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one;9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2-methyl-1H-purin-6-one has a molecular weight of 1508.39 g/mol, XLogP of -2.04, 4 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-1H-purin-6-one;9-[(1R,6R,8R,9R,14R,16R,17S,18S)-16-(2-amino-6-oxo-1H-purin-9-yl)-3,11,17,18-tetrahydroxy-3,11-bis(sulfanylidene)-2,4,10,12-tetraoxa-7,15-dithia-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 158354842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).