[[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

About [[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

[[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid (PubChem CID 134693820) has the molecular formula C11H16F2N5O11P3 and a molecular weight of 525.19 g/mol. Its IUPAC name is [[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name	[[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
PubChem CID	134693820
Molecular Formula	C11H16F2N5O11P3
Molecular Weight	525.19 g/mol
Exact Mass	525.00
IUPAC Name	[[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
SMILES	Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)O1
InChI	InChI=1S/C11H16F2N5O11P3/c12-11(13,30(20,21)22)31(23,24)29-32(25,26)27-2-6-5(19)1-7(28-6)18-4-17-8-9(14)15-3-16-10(8)18/h3-7,19H,1-2H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t5-,6+,7-/m0/s1
InChIKey	QVHRTXWVFSLQPZ-XVMARJQXSA-N
XLogP	0.10
TPSA	249.67 Å²
H-Bond Donors	6
H-Bond Acceptors	12
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	525.19
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid (CID 134693820) is [[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)O1.

What is the InChIKey of [[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?

The InChIKey is QVHRTXWVFSLQPZ-XVMARJQXSA-N. The full InChI is InChI=1S/C11H16F2N5O11P3/c12-11(13,30(20,21)22)31(23,24)29-32(25,26)27-2-6-5(19)1-7(28-6)18-4-17-8-9(14)15-3-16-10(8)18/h3-7,19H,1-2H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t5-,6+,7-/m0/s1.

What are the key properties of [[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?

[[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid has a molecular weight of 525.19 g/mol, XLogP of 0.10, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 134693820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).