[(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol

C15H19F3N5O5P — CID 140999971

IUPAC[(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol
SMILES[H]/N=C1\N=CN=C2N([C@@H]3O[C@H](CO)[C@@H](F)[C@H]3OC3CCCCO3)C=NC21P(=O)(F)F
InChIInChI=1S/C15H19F3N5O5P/c16-10-8(5-24)27-12(11(10)28-9-3-1-2-4-26-9)23-7-22-15(29(17,18)25)13(19)20-6-21-14(15)23/h6-12,19,24H,1-5H2/b19-13-/t8-,9?,10-,11-,12-,15?/m1/s1
InChIKeyKAWNLGBCDGVLAC-KFCOWNLFSA-N
MW437.32 g/mol
LogP1.54
Rot. Bonds5

About [(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol

[(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol (PubChem CID 140999971) has the molecular formula C15H19F3N5O5P and a molecular weight of 437.32 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol
PubChem CID140999971
Molecular FormulaC15H19F3N5O5P
Molecular Weight437.32 g/mol
Exact Mass437.11
IUPAC Name[(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol
SMILES[H]/N=C1\N=CN=C2N([C@@H]3O[C@H](CO)[C@@H](F)[C@H]3OC3CCCCO3)C=NC21P(=O)(F)F
InChIInChI=1S/C15H19F3N5O5P/c16-10-8(5-24)27-12(11(10)28-9-3-1-2-4-26-9)23-7-22-15(29(17,18)25)13(19)20-6-21-14(15)23/h6-12,19,24H,1-5H2/b19-13-/t8-,9?,10-,11-,12-,15?/m1/s1
InChIKeyKAWNLGBCDGVLAC-KFCOWNLFSA-N
XLogP1.54
TPSA129.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol?
The IUPAC name of [(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol (CID 140999971) is [(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol is [H]/N=C1\N=CN=C2N([C@@H]3O[C@H](CO)[C@@H](F)[C@H]3OC3CCCCO3)C=NC21P(=O)(F)F.
What is the InChIKey of [(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol?
The InChIKey is KAWNLGBCDGVLAC-KFCOWNLFSA-N. The full InChI is InChI=1S/C15H19F3N5O5P/c16-10-8(5-24)27-12(11(10)28-9-3-1-2-4-26-9)23-7-22-15(29(17,18)25)13(19)20-6-21-14(15)23/h6-12,19,24H,1-5H2/b19-13-/t8-,9?,10-,11-,12-,15?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol?
[(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol has a molecular weight of 437.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol is sourced from PubChem (CID 140999971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).