[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

C11H15F2N5O10P2 — CID 154108022

IUPAC[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
SMILES[H]/N=C1\N=CN=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC21OP(=O)(O)C(F)(F)P(=O)(O)O
InChIInChI=1S/C11H15F2N5O10P2/c12-11(13,29(22,23)24)30(25,26)28-10-8(14)15-2-16-9(10)18(3-17-10)7-6(21)5(20)4(1-19)27-7/h2-7,14,19-21H,1H2,(H,25,26)(H2,22,23,24)/b14-8-/t4-,5-,6-,7-,10?/m1/s1
InChIKeyWSCUSDONOVXAAS-CBLVGYDXSA-N
MW477.21 g/mol
LogP-2.19
Rot. Bonds6

About [[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid

[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid (PubChem CID 154108022) has the molecular formula C11H15F2N5O10P2 and a molecular weight of 477.21 g/mol. Its IUPAC name is [[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
PubChem CID154108022
Molecular FormulaC11H15F2N5O10P2
Molecular Weight477.21 g/mol
Exact Mass477.03
IUPAC Name[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
SMILES[H]/N=C1\N=CN=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC21OP(=O)(O)C(F)(F)P(=O)(O)O
InChIInChI=1S/C11H15F2N5O10P2/c12-11(13,29(22,23)24)30(25,26)28-10-8(14)15-2-16-9(10)18(3-17-10)7-6(21)5(20)4(1-19)27-7/h2-7,14,19-21H,1H2,(H,25,26)(H2,22,23,24)/b14-8-/t4-,5-,6-,7-,10?/m1/s1
InChIKeyWSCUSDONOVXAAS-CBLVGYDXSA-N
XLogP-2.19
TPSA238.15 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500477.21
LogP ≤ 5-2.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol
CID 174642180
[(2R,3R,4S,5R)-5-(5-difluorophosphoryl-6-iminopurin-9-yl)-3-fluoro-4-(oxan-2-yloxy)oxolan-2-yl]methanol
CID 140999971
(2R,3S,5R)-5-(5-fluoro-6-iminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 138811082
disodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate
CID 175757533
2,5-diamino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 56986147
(2R,3R,4S,5R)-2-(5,6-diamino-2H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67350682
[difluoro-[hydroxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]methyl]phosphonic acid
CID 91337595
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one
CID 175490734
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one
CID 162167240
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione
CID 72988405
3-amino-1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iminopyridin-2-one
CID 126578665
[(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 45052544

Frequently Asked Questions

What is the IUPAC name of [[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid (CID 154108022) is [[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is [H]/N=C1\N=CN=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC21OP(=O)(O)C(F)(F)P(=O)(O)O.
What is the InChIKey of [[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
The InChIKey is WSCUSDONOVXAAS-CBLVGYDXSA-N. The full InChI is InChI=1S/C11H15F2N5O10P2/c12-11(13,29(22,23)24)30(25,26)28-10-8(14)15-2-16-9(10)18(3-17-10)7-6(21)5(20)4(1-19)27-7/h2-7,14,19-21H,1H2,(H,25,26)(H2,22,23,24)/b14-8-/t4-,5-,6-,7-,10?/m1/s1.
What are the key properties of [[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid?
[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid has a molecular weight of 477.21 g/mol, XLogP of -2.19, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 154108022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).