2-amino-9-[(1R,6R,8R,10S,15S,17S)-12-hydroxy-3,3-dioxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C20H25N8O9PS2 — CID 174057440

About 2-amino-9-[(1R,6R,8R,10S,15S,17S)-12-hydroxy-3,3-dioxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[(1R,6R,8R,10S,15S,17S)-12-hydroxy-3,3-dioxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 174057440) has the molecular formula C20H25N8O9PS2 and a molecular weight of 616.58 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,10S,15S,17S)-12-hydroxy-3,3-dioxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(1R,6R,8R,10S,15S,17S)-12-hydroxy-3,3-dioxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 174057440
• Molecular Formula: C20H25N8O9PS2
• Molecular Weight: 616.58 g/mol
• Exact Mass: 616.09
• IUPAC Name: 2-amino-9-[(1R,6R,8R,10S,15S,17S)-12-hydroxy-3,3-dioxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4CNS(=O)(=O)O[C@@H]2C3)c(=O)[nH]1
• InChI: InChI=1S/C20H25N8O9PS2/c21-20-26-17-16(18(29)27-20)24-9-28(17)19-14-5-12(35-19)7-33-38(30,39)36-13-4-11(34-15-1-2-22-8-23-15)3-10(13)6-25-40(31,32)37-14/h1-2,8-14,19,25H,3-7H2,(H,30,39)(H3,21,26,27,29)/t10-,11-,12+,13+,14-,19+,38?/m1/s1
• InChIKey: CYKFVBBNXUYJGQ-FPCQDGEFSA-N
• XLogP: -0.51
• TPSA: 227.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.58
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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,10S,15S,17S)-12-hydroxy-3,3-dioxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1R,6R,8R,10S,15S,17S)-12-hydroxy-3,3-dioxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 174057440) is 2-amino-9-[(1R,6R,8R,10S,15S,17S)-12-hydroxy-3,3-dioxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1R,6R,8R,10S,15S,17S)-12-hydroxy-3,3-dioxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1R,6R,8R,10S,15S,17S)-12-hydroxy-3,3-dioxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2O[C@@H]3COP(O)(=S)O[C@H]4C[C@H](Oc5ccncn5)C[C@@H]4CNS(=O)(=O)O[C@@H]2C3)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(1R,6R,8R,10S,15S,17S)-12-hydroxy-3,3-dioxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is CYKFVBBNXUYJGQ-FPCQDGEFSA-N. The full InChI is InChI=1S/C20H25N8O9PS2/c21-20-26-17-16(18(29)27-20)24-9-28(17)19-14-5-12(35-19)7-33-38(30,39)36-13-4-11(34-15-1-2-22-8-23-15)3-10(13)6-25-40(31,32)37-14/h1-2,8-14,19,25H,3-7H2,(H,30,39)(H3,21,26,27,29)/t10-,11-,12+,13+,14-,19+,38?/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,10S,15S,17S)-12-hydroxy-3,3-dioxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[(1R,6R,8R,10S,15S,17S)-12-hydroxy-3,3-dioxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 616.58 g/mol, XLogP of -0.51, 3 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,10S,15S,17S)-12-hydroxy-3,3-dioxo-8-pyrimidin-4-yloxy-12-sulfanylidene-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 174057440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).