[[9-[(1R,6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]amino]phosphonic acid

C20H25N10O16P3 — CID 136606605

About [[9-[(1R,6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]amino]phosphonic acid

[[9-[(1R,6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]amino]phosphonic acid (PubChem CID 136606605) has the molecular formula C20H25N10O16P3 and a molecular weight of 754.40 g/mol. Its IUPAC name is [[9-[(1R,6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]amino]phosphonic acid.

Molecular Properties

• Compound Name: [[9-[(1R,6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]amino]phosphonic acid
• PubChem CID: 136606605
• Molecular Formula: C20H25N10O16P3
• Molecular Weight: 754.40 g/mol
• Exact Mass: 754.07
• IUPAC Name: [[9-[(1R,6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]amino]phosphonic acid
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)OC4C[C@H](n5cnc6c(=O)[nH]c(NP(=O)(O)O)nc65)O[C@@H]4COP(=O)(O)O[C@@H]3C2O)c(=O)[nH]1
• InChI: InChI=1S/C20H25N10O16P3/c21-19-24-14-10(16(32)26-19)23-5-30(14)18-12(31)13-8(44-18)3-42-48(37,38)45-6-1-9(43-7(6)2-41-49(39,40)46-13)29-4-22-11-15(29)25-20(27-17(11)33)28-47(34,35)36/h4-9,12-13,18,31H,1-3H2,(H,37,38)(H,39,40)(H3,21,24,26,32)(H4,25,27,28,33,34,35,36)/t6?,7-,8-,9-,12?,13+,18-/m1/s1
• InChIKey: UQDSGHWQGMBDGS-DGGAFKLJSA-N
• XLogP: -2.10
• TPSA: 372.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.40
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[9-[(1R,6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]amino]phosphonic acid?

The IUPAC name of [[9-[(1R,6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]amino]phosphonic acid (CID 136606605) is [[9-[(1R,6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]amino]phosphonic acid.

What is the SMILES notation for [[9-[(1R,6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]amino]phosphonic acid?

The canonical SMILES for [[9-[(1R,6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]amino]phosphonic acid is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)OC4C[C@H](n5cnc6c(=O)[nH]c(NP(=O)(O)O)nc65)O[C@@H]4COP(=O)(O)O[C@@H]3C2O)c(=O)[nH]1.

What is the InChIKey of [[9-[(1R,6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]amino]phosphonic acid?

The InChIKey is UQDSGHWQGMBDGS-DGGAFKLJSA-N. The full InChI is InChI=1S/C20H25N10O16P3/c21-19-24-14-10(16(32)26-19)23-5-30(14)18-12(31)13-8(44-18)3-42-48(37,38)45-6-1-9(43-7(6)2-41-49(39,40)46-13)29-4-22-11-15(29)25-20(27-17(11)33)28-47(34,35)36/h4-9,12-13,18,31H,1-3H2,(H,37,38)(H,39,40)(H3,21,24,26,32)(H4,25,27,28,33,34,35,36)/t6?,7-,8-,9-,12?,13+,18-/m1/s1.

What are the key properties of [[9-[(1R,6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]amino]phosphonic acid?

[[9-[(1R,6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]amino]phosphonic acid has a molecular weight of 754.40 g/mol, XLogP of -2.10, 4 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[9-[(1R,6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,12,18-trihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-6-oxo-1H-purin-2-yl]amino]phosphonic acid is sourced from PubChem (CID 136606605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).