2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one

C18H18F2N5O8P — CID 136987295

About 2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 136987295) has the molecular formula C18H18F2N5O8P and a molecular weight of 501.34 g/mol. Its IUPAC name is 2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 136987295
• Molecular Formula: C18H18F2N5O8P
• Molecular Weight: 501.34 g/mol
• Exact Mass: 501.09
• IUPAC Name: 2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@](COP3(=O)OCc4ccccc4O3)(C(F)F)[C@@H](O)[C@@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C18H18F2N5O8P/c19-16(20)18(6-31-34(29)30-5-8-3-1-2-4-9(8)33-34)12(27)11(26)15(32-18)25-7-22-10-13(25)23-17(21)24-14(10)28/h1-4,7,11-12,15-16,26-27H,5-6H2,(H3,21,23,24,28)/t11-,12-,15+,18+,34?/m0/s1
• InChIKey: PLBYYXKRDJTVRX-GGGBUTSOSA-N
• XLogP: 0.69
• TPSA: 184.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.34
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one (CID 136987295) is 2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@](COP3(=O)OCc4ccccc4O3)(C(F)F)[C@@H](O)[C@@H]2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The InChIKey is PLBYYXKRDJTVRX-GGGBUTSOSA-N. The full InChI is InChI=1S/C18H18F2N5O8P/c19-16(20)18(6-31-34(29)30-5-8-3-1-2-4-9(8)33-34)12(27)11(26)15(32-18)25-7-22-10-13(25)23-17(21)24-14(10)28/h1-4,7,11-12,15-16,26-27H,5-6H2,(H3,21,23,24,28)/t11-,12-,15+,18+,34?/m0/s1.

What are the key properties of 2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 501.34 g/mol, XLogP of 0.69, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136987295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).