2-amino-9-[(1R,6R,8R,10S,15S,17R)-12-hydroxy-3,3-dioxo-12-sulfanylidene-8-(triazolo[4,5-d]pyrimidin-3-yl)-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C20H24N11O8PS2 — CID 155767320

About 2-amino-9-[(1R,6R,8R,10S,15S,17R)-12-hydroxy-3,3-dioxo-12-sulfanylidene-8-(triazolo[4,5-d]pyrimidin-3-yl)-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,17R)-12-hydroxy-3,3-dioxo-12-sulfanylidene-8-(triazolo[4,5-d]pyrimidin-3-yl)-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 155767320) has the molecular formula C20H24N11O8PS2 and a molecular weight of 641.59 g/mol. Its IUPAC name is 2-amino-9-[(1R,6R,8R,10S,15S,17R)-12-hydroxy-3,3-dioxo-12-sulfanylidene-8-(triazolo[4,5-d]pyrimidin-3-yl)-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,17R)-12-hydroxy-3,3-dioxo-12-sulfanylidene-8-(triazolo[4,5-d]pyrimidin-3-yl)-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: 155767320
• Molecular Formula: C20H24N11O8PS2
• Molecular Weight: 641.59 g/mol
• Exact Mass: 641.10
• IUPAC Name: 2-amino-9-[(1R,6R,8R,10S,15S,17R)-12-hydroxy-3,3-dioxo-12-sulfanylidene-8-(triazolo[4,5-d]pyrimidin-3-yl)-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](n5nnc6cncnc65)C[C@@H]4CNS(=O)(=O)O[C@@H]2C3)c(=O)[nH]1
• InChI: InChI=1S/C20H24N11O8PS2/c21-20-26-17-15(18(32)27-20)24-8-30(17)19-14-3-11(37-19)6-36-40(33,41)38-13-2-10(1-9(13)4-25-42(34,35)39-14)31-16-12(28-29-31)5-22-7-23-16/h5,7-11,13-14,19,25H,1-4,6H2,(H,33,41)(H3,21,26,27,32)/t9-,10-,11+,13+,14-,19-,40?/m1/s1
• InChIKey: MPSVVBQFPLDVNP-CHIYSGJQSA-N
• XLogP: -0.97
• TPSA: 249.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.59
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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,17R)-12-hydroxy-3,3-dioxo-12-sulfanylidene-8-(triazolo[4,5-d]pyrimidin-3-yl)-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,17R)-12-hydroxy-3,3-dioxo-12-sulfanylidene-8-(triazolo[4,5-d]pyrimidin-3-yl)-2,11,13,16-tetraoxa-3λ6-thia-4-aza-12λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 155767320) is 2-amino-9-[(1R,6R,8R,10S,15S,17R)-12-hydroxy-3,3-dioxo-12-sulfanylidene-8-(triazolo[4,5-d]pyrimidin-3-yl)-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,17R)-12-hydroxy-3,3-dioxo-12-sulfanylidene-8-(triazolo[4,5-d]pyrimidin-3-yl)-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,17R)-12-hydroxy-3,3-dioxo-12-sulfanylidene-8-(triazolo[4,5-d]pyrimidin-3-yl)-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](n5nnc6cncnc65)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,17R)-12-hydroxy-3,3-dioxo-12-sulfanylidene-8-(triazolo[4,5-d]pyrimidin-3-yl)-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 MPSVVBQFPLDVNP-CHIYSGJQSA-N. The full InChI is InChI=1S/C20H24N11O8PS2/c21-20-26-17-15(18(32)27-20)24-8-30(17)19-14-3-11(37-19)6-36-40(33,41)38-13-2-10(1-9(13)4-25-42(34,35)39-14)31-16-12(28-29-31)5-22-7-23-16/h5,7-11,13-14,19,25H,1-4,6H2,(H,33,41)(H3,21,26,27,32)/t9-,10-,11+,13+,14-,19-,40?/m1/s1.

What are the key properties of 2-amino-9-[(1R,6R,8R,10S,15S,17R)-12-hydroxy-3,3-dioxo-12-sulfanylidene-8-(triazolo[4,5-d]pyrimidin-3-yl)-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,17R)-12-hydroxy-3,3-dioxo-12-sulfanylidene-8-(triazolo[4,5-d]pyrimidin-3-yl)-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 641.59 g/mol, XLogP of -0.97, 2 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(1R,6R,8R,10S,15S,17R)-12-hydroxy-3,3-dioxo-12-sulfanylidene-8-(triazolo[4,5-d]pyrimidin-3-yl)-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 155767320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).