2-amino-9-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

C22H25F2N10O9P — CID 146214523

About 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one

2-amino-9-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (PubChem CID 146214523) has the molecular formula C22H25F2N10O9P and a molecular weight of 642.47 g/mol. Its IUPAC name is 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• PubChem CID: 146214523
• Molecular Formula: C22H25F2N10O9P
• Molecular Weight: 642.47 g/mol
• Exact Mass: 642.15
• IUPAC Name: 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2C2OC3CC(O)COC4C(COP(=O)(O)OC2C3F)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1
• InChI: InChI=1S/C22H25F2N10O9P/c23-10-8-1-7(35)2-39-14-9(42-20(11(14)24)33-5-29-12-16(25)27-4-28-17(12)33)3-40-44(37,38)43-15(10)21(41-8)34-6-30-13-18(34)31-22(26)32-19(13)36/h4-11,14-15,20-21,35H,1-3H2,(H,37,38)(H2,25,27,28)(H3,26,31,32,36)
• InChIKey: FJRVGGHLVMWZKC-UHFFFAOYSA-N
• XLogP: -0.75
• TPSA: 262.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.47
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	5
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-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one (CID 146214523) is 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2OC3CC(O)COC4C(COP(=O)(O)OC2C3F)OC(n2cnc3c(N)ncnc32)C4F)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

The InChIKey is FJRVGGHLVMWZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N10O9P/c23-10-8-1-7(35)2-39-14-9(42-20(11(14)24)33-5-29-12-16(25)27-4-28-17(12)33)3-40-44(37,38)43-15(10)21(41-8)34-6-30-13-18(34)31-22(26)32-19(13)36/h4-11,14-15,20-21,35H,1-3H2,(H,37,38)(H2,25,27,28)(H3,26,31,32,36).

What are the key properties of 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one?

2-amino-9-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one has a molecular weight of 642.47 g/mol, XLogP of -0.75, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[8-(6-aminopurin-9-yl)-9,18-difluoro-3,13-dihydroxy-3-oxo-2,4,7,11,16-pentaoxa-3λ5-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-1H-purin-6-one is sourced from PubChem (CID 146214523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).