2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-(2-sulfanylethyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C22H28N10O12P2S — CID 140896729

About 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-(2-sulfanylethyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-(2-sulfanylethyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 140896729) has the molecular formula C22H28N10O12P2S and a molecular weight of 718.54 g/mol. Its IUPAC name is 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-(2-sulfanylethyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-(2-sulfanylethyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 140896729
• Molecular Formula: C22H28N10O12P2S
• Molecular Weight: 718.54 g/mol
• Exact Mass: 718.11
• IUPAC Name: 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-(2-sulfanylethyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H](COP(=O)(O)O[C@H]2C3CCS)O[C@@H](n2cnc3c(N)ncnc32)[C@H]4O)c(=O)[nH]1
• InChI: InChI=1S/C22H28N10O12P2S/c23-16-11-17(26-5-25-16)31(6-27-11)20-13(33)15-10(42-20)4-40-45(35,36)43-14-8(1-2-47)9(3-39-46(37,38)44-15)41-21(14)32-7-28-12-18(32)29-22(24)30-19(12)34/h5-10,13-15,20-21,33,47H,1-4H2,(H,35,36)(H,37,38)(H2,23,25,26)(H3,24,29,30,34)/t8?,9-,10-,13+,14+,15?,20-,21-/m1/s1
• InChIKey: WKFFSEOIKYTXCF-PZGSTNNASA-N
• XLogP: -0.77
• TPSA: 309.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.54
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-(2-sulfanylethyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-(2-sulfanylethyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 140896729) is 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-(2-sulfanylethyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-(2-sulfanylethyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-(2-sulfanylethyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)OC4[C@@H](COP(=O)(O)O[C@H]2C3CCS)O[C@@H](n2cnc3c(N)ncnc32)[C@H]4O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-(2-sulfanylethyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is WKFFSEOIKYTXCF-PZGSTNNASA-N. The full InChI is InChI=1S/C22H28N10O12P2S/c23-16-11-17(26-5-25-16)31(6-27-11)20-13(33)15-10(42-20)4-40-45(35,36)43-14-8(1-2-47)9(3-39-46(37,38)44-15)41-21(14)32-7-28-12-18(32)29-22(24)30-19(12)34/h5-10,13-15,20-21,33,47H,1-4H2,(H,35,36)(H,37,38)(H2,23,25,26)(H3,24,29,30,34)/t8?,9-,10-,13+,14+,15?,20-,21-/m1/s1.

What are the key properties of 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-(2-sulfanylethyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-(2-sulfanylethyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 718.54 g/mol, XLogP of -0.77, 4 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1S,6R,8R,9S,15S,17R)-8-(6-aminopurin-9-yl)-3,9,12-trihydroxy-3,12-dioxo-18-(2-sulfanylethyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 140896729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).