(2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C10H12ClFN5O3+ — CID 58516694

IUPAC(2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1nc(Cl)nc2c1[nH]c[n+]2[C@@H]1O[C@H](CO)C(O)[C@@H]1F
InChIInChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/p+1/t3-,4+,6?,9-/m1/s1
InChIKeyWDDPHFBMKLOVOX-OFQZCZACSA-O
MW304.69 g/mol
LogP-0.93
Rot. Bonds2

About (2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 58516694) has the molecular formula C10H12ClFN5O3+ and a molecular weight of 304.69 g/mol. Its IUPAC name is (2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID58516694
Molecular FormulaC10H12ClFN5O3+
Molecular Weight304.69 g/mol
Exact Mass304.06
IUPAC Name(2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1nc(Cl)nc2c1[nH]c[n+]2[C@@H]1O[C@H](CO)C(O)[C@@H]1F
InChIInChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/p+1/t3-,4+,6?,9-/m1/s1
InChIKeyWDDPHFBMKLOVOX-OFQZCZACSA-O
XLogP-0.93
TPSA121.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-5-(6-amino-2-chloro-7H-purin-3-ium-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 58623724
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
N-[[(2R,3R,4R,5R)-5-(6-amino-7H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
CID 122231985
[5-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 5232275
2-amino-N-[(2R,4R,5R)-2-(6-amino-7H-purin-9-ium-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-phenylacetamide
CID 163811250
(2S,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 25241185
4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 25241175
N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide
CID 135514149
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
CID 158178497
CID 158178497
(2S,3R,4S,5S)-2-(6-amino-7H-purin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54431924

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 58516694) is (2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is Nc1nc(Cl)nc2c1[nH]c[n+]2[C@@H]1O[C@H](CO)C(O)[C@@H]1F.
What is the InChIKey of (2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is WDDPHFBMKLOVOX-OFQZCZACSA-O. The full InChI is InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/p+1/t3-,4+,6?,9-/m1/s1.
What are the key properties of (2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 304.69 g/mol, XLogP of -0.93, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-5-(6-amino-2-chloro-7H-purin-9-ium-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 58516694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).