(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid

C14H21FN6O6S — CID 174676571

IUPAC(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid
SMILESN[C@@H](CCS)C(=O)O.Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H12FN5O4.C4H9NO2S/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;5-3(1-2-8)4(6)7/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15);3,8H,1-2,5H2,(H,6,7)/t3-,5-,6-,9-;3-/m10/s1
InChIKeyDANXDZRFRPFMCU-LJUUHSMOSA-N
MW420.42 g/mol
LogP-2.12
Rot. Bonds5

About (2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid

(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid (PubChem CID 174676571) has the molecular formula C14H21FN6O6S and a molecular weight of 420.42 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid
PubChem CID174676571
Molecular FormulaC14H21FN6O6S
Molecular Weight420.42 g/mol
Exact Mass420.12
IUPAC Name(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid
SMILESN[C@@H](CCS)C(=O)O.Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H12FN5O4.C4H9NO2S/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;5-3(1-2-8)4(6)7/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15);3,8H,1-2,5H2,(H,6,7)/t3-,5-,6-,9-;3-/m10/s1
InChIKeyDANXDZRFRPFMCU-LJUUHSMOSA-N
XLogP-2.12
TPSA202.86 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500420.42
LogP ≤ 5-2.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid with MolForge

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Related Compounds

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
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 175069794
2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2-amino-4-sulfanylbutanoic acid
CID 175503671
(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58233823
CID 174755300
CID 174755300
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(phosphorosooxymethyl)oxolane-3,4-diol
CID 118550487

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid?
The IUPAC name of (2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid (CID 174676571) is (2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid is N[C@@H](CCS)C(=O)O.Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid?
The InChIKey is DANXDZRFRPFMCU-LJUUHSMOSA-N. The full InChI is InChI=1S/C10H12FN5O4.C4H9NO2S/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;5-3(1-2-8)4(6)7/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15);3,8H,1-2,5H2,(H,6,7)/t3-,5-,6-,9-;3-/m10/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid?
(2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid has a molecular weight of 420.42 g/mol, XLogP of -2.12, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2S)-2-amino-4-sulfanylbutanoic acid is sourced from PubChem (CID 174676571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).