(2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol

C12H16FN5O4S — CID 45269744

IUPAC(2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
SMILESNc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CSCCO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16FN5O4S/c13-12-16-9(14)6-10(17-12)18(4-15-6)11-8(21)7(20)5(22-11)3-23-2-1-19/h4-5,7-8,11,19-21H,1-3H2,(H2,14,16,17)/t5-,7-,8-,11-/m1/s1
InChIKeyXALZOYNPJZJVEI-IOSLPCCCSA-N
MW345.36 g/mol
LogP-1.11
Rot. Bonds5

About (2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 45269744) has the molecular formula C12H16FN5O4S and a molecular weight of 345.36 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
PubChem CID45269744
Molecular FormulaC12H16FN5O4S
Molecular Weight345.36 g/mol
Exact Mass345.09
IUPAC Name(2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
SMILESNc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CSCCO)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H16FN5O4S/c13-12-16-9(14)6-10(17-12)18(4-15-6)11-8(21)7(20)5(22-11)3-23-2-1-19/h4-5,7-8,11,19-21H,1-3H2,(H2,14,16,17)/t5-,7-,8-,11-/m1/s1
InChIKeyXALZOYNPJZJVEI-IOSLPCCCSA-N
XLogP-1.11
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45268893
(2R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69413284
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
(2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol
CID 154607063
(2R,3S,4S,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-(phosphorosooxymethyl)oxolane-3,4-diol
CID 118550487
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(3-hydroxypropylsulfanylmethyl)oxolane-3,4-diol
CID 45271406
(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58233823
N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide
CID 134229775

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol (CID 45269744) is (2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol is Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CSCCO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is XALZOYNPJZJVEI-IOSLPCCCSA-N. The full InChI is InChI=1S/C12H16FN5O4S/c13-12-16-9(14)6-10(17-12)18(4-15-6)11-8(21)7(20)5(22-11)3-23-2-1-19/h4-5,7-8,11,19-21H,1-3H2,(H2,14,16,17)/t5-,7-,8-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 345.36 g/mol, XLogP of -1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 45269744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).