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

C11H15FN5O3+ — CID 91598636

IUPAC(2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCNc1nc2nc(F)[n+](C3C[C@H](O)[C@@H](CO)O3)cc2[nH]1
InChIInChI=1S/C11H14FN5O3/c1-13-11-14-5-3-17(10(12)15-9(5)16-11)8-2-6(19)7(4-18)20-8/h3,6-8,18-19H,2,4H2,1H3,(H,13,14)/p+1/t6-,7+,8?/m0/s1
InChIKeyIRMZBVIBWPJXNX-KJFJCRTCSA-O
MW284.27 g/mol
LogP-0.93
Rot. Bonds3

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

(2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 91598636) has the molecular formula C11H15FN5O3+ and a molecular weight of 284.27 g/mol. Its IUPAC name is (2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID91598636
Molecular FormulaC11H15FN5O3+
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Name(2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCNc1nc2nc(F)[n+](C3C[C@H](O)[C@@H](CO)O3)cc2[nH]1
InChIInChI=1S/C11H14FN5O3/c1-13-11-14-5-3-17(10(12)15-9(5)16-11)8-2-6(19)7(4-18)20-8/h3,6-8,18-19H,2,4H2,1H3,(H,13,14)/p+1/t6-,7+,8?/m0/s1
InChIKeyIRMZBVIBWPJXNX-KJFJCRTCSA-O
XLogP-0.93
TPSA107.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
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,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 90895984
(2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 91027671
(2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol
CID 90927662
6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione
CID 70990810
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 135516628
2-(cyclopentylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175676712
(3S,5R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 154684690
(3R,6S)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 155780384
(2R,3S,5S,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 27556866
(2R,3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 67701993
2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate
CID 136768584
(2S,3R,5R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 59795765

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 91598636) is (2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol is CNc1nc2nc(F)[n+](C3C[C@H](O)[C@@H](CO)O3)cc2[nH]1.
What is the InChIKey of (2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is IRMZBVIBWPJXNX-KJFJCRTCSA-O. The full InChI is InChI=1S/C11H14FN5O3/c1-13-11-14-5-3-17(10(12)15-9(5)16-11)8-2-6(19)7(4-18)20-8/h3,6-8,18-19H,2,4H2,1H3,(H,13,14)/p+1/t6-,7+,8?/m0/s1.
What are the key properties of (2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 284.27 g/mol, XLogP of -0.93, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 91598636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).