[(2S,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-cyclopropylphosphonamidic acid

C13H18FN6O6P — CID 166772295

IUPAC[(2S,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-cyclopropylphosphonamidic acid
SMILESNc1nc(F)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)NC2CC2)[C@H](O)[C@H]1O
InChIInChI=1S/C13H18FN6O6P/c14-13-17-10(15)7-11(18-13)20(4-16-7)12-9(22)8(21)6(26-12)3-25-27(23,24)19-5-1-2-5/h4-6,8-9,12,21-22H,1-3H2,(H2,15,17,18)(H2,19,23,24)/t6-,8-,9+,12+/m0/s1
InChIKeyVYQUKPVZWMPBAH-FNQQPIMXSA-N
MW404.30 g/mol
LogP-0.96
Rot. Bonds6

About [(2S,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-cyclopropylphosphonamidic acid

[(2S,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-cyclopropylphosphonamidic acid (PubChem CID 166772295) has the molecular formula C13H18FN6O6P and a molecular weight of 404.30 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-cyclopropylphosphonamidic acid.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-cyclopropylphosphonamidic acid
PubChem CID166772295
Molecular FormulaC13H18FN6O6P
Molecular Weight404.30 g/mol
Exact Mass404.10
IUPAC Name[(2S,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-cyclopropylphosphonamidic acid
SMILESNc1nc(F)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)NC2CC2)[C@H](O)[C@H]1O
InChIInChI=1S/C13H18FN6O6P/c14-13-17-10(15)7-11(18-13)20(4-16-7)12-9(22)8(21)6(26-12)3-25-27(23,24)19-5-1-2-5/h4-6,8-9,12,21-22H,1-3H2,(H2,15,17,18)(H2,19,23,24)/t6-,8-,9+,12+/m0/s1
InChIKeyVYQUKPVZWMPBAH-FNQQPIMXSA-N
XLogP-0.96
TPSA177.87 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5S)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 42066898
[(2R,3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 58761793
[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;methane
CID 162113906
lithium;[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 173126813
[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130205896
[[5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 22921617
(2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid
CID 126742868
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 175069794
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(phosphorosooxymethyl)oxolane-3,4-diol
CID 118550487
(2S)-2-[[(2R,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118469817
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-cyclopropylphosphonamidic acid?
The IUPAC name of [(2S,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-cyclopropylphosphonamidic acid (CID 166772295) is [(2S,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-cyclopropylphosphonamidic acid.
What is the SMILES notation for [(2S,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-cyclopropylphosphonamidic acid?
The canonical SMILES for [(2S,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-cyclopropylphosphonamidic acid is Nc1nc(F)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)NC2CC2)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-cyclopropylphosphonamidic acid?
The InChIKey is VYQUKPVZWMPBAH-FNQQPIMXSA-N. The full InChI is InChI=1S/C13H18FN6O6P/c14-13-17-10(15)7-11(18-13)20(4-16-7)12-9(22)8(21)6(26-12)3-25-27(23,24)19-5-1-2-5/h4-6,8-9,12,21-22H,1-3H2,(H2,15,17,18)(H2,19,23,24)/t6-,8-,9+,12+/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-cyclopropylphosphonamidic acid?
[(2S,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-cyclopropylphosphonamidic acid has a molecular weight of 404.30 g/mol, XLogP of -0.96, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-cyclopropylphosphonamidic acid is sourced from PubChem (CID 166772295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).