(2R,3S)-5-(8-amino-2-fluoro-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol

C10H13FN5O3+ — CID 91250692

IUPAC(2R,3S)-5-(8-amino-2-fluoro-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1nc2nc(F)[n+](C3C[C@H](O)[C@@H](CO)O3)cc2[nH]1
InChIInChI=1S/C10H12FN5O3/c11-9-14-8-4(13-10(12)15-8)2-16(9)7-1-5(18)6(3-17)19-7/h2,5-7,17-18H,1,3H2,(H2,12,13)/p+1/t5-,6+,7?/m0/s1
InChIKeyOZQSSBPEYNMFPN-GFCOJPQKSA-O
MW270.24 g/mol
LogP-1.39
Rot. Bonds2

About (2R,3S)-5-(8-amino-2-fluoro-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol

(2R,3S)-5-(8-amino-2-fluoro-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 91250692) has the molecular formula C10H13FN5O3+ and a molecular weight of 270.24 g/mol. Its IUPAC name is (2R,3S)-5-(8-amino-2-fluoro-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S)-5-(8-amino-2-fluoro-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol
PubChem CID91250692
Molecular FormulaC10H13FN5O3+
Molecular Weight270.24 g/mol
Exact Mass270.10
IUPAC Name(2R,3S)-5-(8-amino-2-fluoro-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1nc2nc(F)[n+](C3C[C@H](O)[C@@H](CO)O3)cc2[nH]1
InChIInChI=1S/C10H12FN5O3/c11-9-14-8-4(13-10(12)15-8)2-16(9)7-1-5(18)6(3-17)19-7/h2,5-7,17-18H,1,3H2,(H2,12,13)/p+1/t5-,6+,7?/m0/s1
InChIKeyOZQSSBPEYNMFPN-GFCOJPQKSA-O
XLogP-1.39
TPSA121.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-1.39
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

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CID 60961
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Clofarabine
CID 119182
Fludarabine
CID 657237
Cordycepin
CID 6303
Nebularine
CID 68368
2-Chloroadenosine
CID 8974
2'-Deoxy-4'-C-ethynyl-2-fluoroadenosine
CID 6483431
Dideoxyadenosine
CID 20039
N6-Methyladenosine
CID 102175

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-(8-amino-2-fluoro-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S)-5-(8-amino-2-fluoro-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol (CID 91250692) is (2R,3S)-5-(8-amino-2-fluoro-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S)-5-(8-amino-2-fluoro-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S)-5-(8-amino-2-fluoro-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol is Nc1nc2nc(F)[n+](C3C[C@H](O)[C@@H](CO)O3)cc2[nH]1.
What is the InChIKey of (2R,3S)-5-(8-amino-2-fluoro-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is OZQSSBPEYNMFPN-GFCOJPQKSA-O. The full InChI is InChI=1S/C10H12FN5O3/c11-9-14-8-4(13-10(12)15-8)2-16(9)7-1-5(18)6(3-17)19-7/h2,5-7,17-18H,1,3H2,(H2,12,13)/p+1/t5-,6+,7?/m0/s1.
What are the key properties of (2R,3S)-5-(8-amino-2-fluoro-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S)-5-(8-amino-2-fluoro-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 270.24 g/mol, XLogP of -1.39, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-(8-amino-2-fluoro-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 91250692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).