[[(2R,3R,4S,5R)-5-[6-amino-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

About [[(2R,3R,4S,5R)-5-[6-amino-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,4S,5R)-5-[6-amino-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 130438351) has the molecular formula C15H22FN5O9P2 and a molecular weight of 497.31 g/mol. Its IUPAC name is [[(2R,3R,4S,5R)-5-[6-amino-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name	[[(2R,3R,4S,5R)-5-[6-amino-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID	130438351
Molecular Formula	C15H22FN5O9P2
Molecular Weight	497.31 g/mol
Exact Mass	497.09
IUPAC Name	[[(2R,3R,4S,5R)-5-[6-amino-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILES	Nc1nc(C(O)C2CC2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F
InChI	InChI=1S/C15H22FN5O9P2/c16-8-11(23)7(3-29-32(27,28)5-31(24,25)26)30-15(8)21-4-18-9-12(17)19-13(20-14(9)21)10(22)6-1-2-6/h4,6-8,10-11,15,22-23H,1-3,5H2,(H,27,28)(H2,17,19,20)(H2,24,25,26)/t7-,8+,10?,11-,15-/m1/s1
InChIKey	GIHIBLOYPHYTRW-ICOOKWGXSA-N
XLogP	-0.21
TPSA	223.37 Å²
H-Bond Donors	6
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	497.31
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4S,5R)-5-[6-amino-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3R,4S,5R)-5-[6-amino-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 130438351) is [[(2R,3R,4S,5R)-5-[6-amino-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3R,4S,5R)-5-[6-amino-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3R,4S,5R)-5-[6-amino-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is Nc1nc(C(O)C2CC2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F.

What is the InChIKey of [[(2R,3R,4S,5R)-5-[6-amino-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is GIHIBLOYPHYTRW-ICOOKWGXSA-N. The full InChI is InChI=1S/C15H22FN5O9P2/c16-8-11(23)7(3-29-32(27,28)5-31(24,25)26)30-15(8)21-4-18-9-12(17)19-13(20-14(9)21)10(22)6-1-2-6/h4,6-8,10-11,15,22-23H,1-3,5H2,(H,27,28)(H2,17,19,20)(H2,24,25,26)/t7-,8+,10?,11-,15-/m1/s1.

What are the key properties of [[(2R,3R,4S,5R)-5-[6-amino-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3R,4S,5R)-5-[6-amino-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 497.31 g/mol, XLogP of -0.21, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4S,5R)-5-[6-amino-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 130438351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).