9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one

C24H30N8O12P2 — CID 161148314

About 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one

9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one (PubChem CID 161148314) has the molecular formula C24H30N8O12P2 and a molecular weight of 684.50 g/mol. Its IUPAC name is 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
• PubChem CID: 161148314
• Molecular Formula: C24H30N8O12P2
• Molecular Weight: 684.50 g/mol
• Exact Mass: 684.15
• IUPAC Name: 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one
• SMILES: Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@@H](COP(=O)(O)O[C@@H]2[C@@H]3CO)C[C@@H](n2ccc3c(N)ncnc32)[C@@H]4O)c(=O)[nH]1
• InChI: InChI=1S/C24H30N8O12P2/c1-10-29-22-16(23(35)30-10)28-9-32(22)24-19-13(5-33)15(42-24)7-41-46(38,39)43-18-11(6-40-45(36,37)44-19)4-14(17(18)34)31-3-2-12-20(25)26-8-27-21(12)31/h2-3,8-9,11,13-15,17-19,24,33-34H,4-7H2,1H3,(H,36,37)(H,38,39)(H2,25,26,27)(H,29,30,35)/t11-,13-,14-,15-,17+,18-,19-,24-/m1/s1
• InChIKey: APHJMSPWISHBOF-SKLZBSSPSA-N
• XLogP: -0.10
• TPSA: 281.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.50
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	6
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 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one?

The IUPAC name of 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one (CID 161148314) is 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one.

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

The canonical SMILES for 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one is Cc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@@H](COP(=O)(O)O[C@@H]2[C@@H]3CO)C[C@@H](n2ccc3c(N)ncnc32)[C@@H]4O)c(=O)[nH]1.

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

The InChIKey is APHJMSPWISHBOF-SKLZBSSPSA-N. The full InChI is InChI=1S/C24H30N8O12P2/c1-10-29-22-16(23(35)30-10)28-9-32(22)24-19-13(5-33)15(42-24)7-41-46(38,39)43-18-11(6-40-45(36,37)44-19)4-14(17(18)34)31-3-2-12-20(25)26-8-27-21(12)31/h2-3,8-9,11,13-15,17-19,24,33-34H,4-7H2,1H3,(H,36,37)(H,38,39)(H2,25,26,27)(H,29,30,35)/t11-,13-,14-,15-,17+,18-,19-,24-/m1/s1.

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

9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one has a molecular weight of 684.50 g/mol, XLogP of -0.10, 3 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,6R,8R,9S,10R,15S,17R,18R)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12-trihydroxy-18-(hydroxymethyl)-3,12-dioxo-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 161148314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).