[(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide

C21H27BFN10O11P2- — CID 162080254

About [(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide

[(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide (PubChem CID 162080254) has the molecular formula C21H27BFN10O11P2- and a molecular weight of 687.26 g/mol. Its IUPAC name is [(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide.

Molecular Properties

• Compound Name: [(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide
• PubChem CID: 162080254
• Molecular Formula: C21H27BFN10O11P2-
• Molecular Weight: 687.26 g/mol
• Exact Mass: 687.14
• IUPAC Name: [(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide
• SMILES: [BH3-][P@]1(=O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2OC
• InChI: InChI=1S/C21H27BFN10O11P2/c1-38-13-8-2-39-45(22,35)43-12-7(41-19(9(12)23)32-5-28-10-15(24)26-4-27-16(10)32)3-40-46(36,37)44-14(13)20(42-8)33-6-29-11-17(33)30-21(25)31-18(11)34/h4-9,12-14,19-20H,2-3H2,1,22H3,(H,36,37)(H2,24,26,27)(H3,25,30,31,34)/q-1/t7?,8?,9?,12?,13?,14?,19?,20?,45-/m0/s1
• InChIKey: FMLGLSBDVRNWJD-YKJYRTLUSA-N
• XLogP: -1.34
• TPSA: 278.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.26
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide?

The IUPAC name of [(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide (CID 162080254) is [(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide.

What is the SMILES notation for [(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide?

The canonical SMILES for [(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide is [BH3-][P@]1(=O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(F)C3O1)C2OC.

What is the InChIKey of [(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide?

The InChIKey is FMLGLSBDVRNWJD-YKJYRTLUSA-N. The full InChI is InChI=1S/C21H27BFN10O11P2/c1-38-13-8-2-39-45(22,35)43-12-7(41-19(9(12)23)32-5-28-10-15(24)26-4-27-16(10)32)3-40-46(36,37)44-14(13)20(42-8)33-6-29-11-17(33)30-21(25)31-18(11)34/h4-9,12-14,19-20H,2-3H2,1,22H3,(H,36,37)(H2,24,26,27)(H3,25,30,31,34)/q-1/t7?,8?,9?,12?,13?,14?,19?,20?,45-/m0/s1.

What are the key properties of [(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide?

[(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide has a molecular weight of 687.26 g/mol, XLogP of -1.34, 3 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(12S)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-18-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]boranuide is sourced from PubChem (CID 162080254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).