[[9-[(6S,8R,15S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-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

C20H23N10O16P3-2 — CID 135975612

About [[9-[(6S,8R,15S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-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-[(6S,8R,15S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-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 135975612) has the molecular formula C20H23N10O16P3-2 and a molecular weight of 752.38 g/mol. Its IUPAC name is [[9-[(6S,8R,15S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-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-[(6S,8R,15S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-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: 135975612
• Molecular Formula: C20H23N10O16P3-2
• Molecular Weight: 752.38 g/mol
• Exact Mass: 752.05
• IUPAC Name: [[9-[(6S,8R,15S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-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-])OC3[C@@H]2O)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)/p-2/t6?,7-,8-,9+,12-,13?,18+/m0/s1
• InChIKey: UQDSGHWQGMBDGS-ASJUHZHBSA-L
• XLogP: -3.36
• TPSA: 378.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.38
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[9-[(6S,8R,15S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-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-[(6S,8R,15S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-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 135975612) is [[9-[(6S,8R,15S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-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-[(6S,8R,15S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-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-[(6S,8R,15S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-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-])OC3[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of [[9-[(6S,8R,15S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-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-ASJUHZHBSA-L. 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)/p-2/t6?,7-,8-,9+,12-,13?,18+/m0/s1.

What are the key properties of [[9-[(6S,8R,15S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-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-[(6S,8R,15S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-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 752.38 g/mol, XLogP of -3.36, 4 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[9-[(6S,8R,15S,17R,18S)-17-(2-amino-6-oxo-1H-purin-9-yl)-18-hydroxy-3,12-dioxido-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 135975612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).