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

C12H18FN5O3S — CID 46876310

IUPAC(3R,4S,5S)-2-(6-amino-2,5-dihydropurin-9-yl)-5-(2-fluoroethylsulfanylmethyl)oxolane-3,4-diol
SMILESNC1=NCN=C2C1N=CN2C1O[C@H](CSCCF)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H18FN5O3S/c13-1-2-22-3-6-8(19)9(20)12(21-6)18-5-17-7-10(14)15-4-16-11(7)18/h5-9,12,19-20H,1-4H2,(H2,14,15)/t6-,7?,8-,9-,12?/m1/s1
InChIKeyUJWBZJFXMHUALT-KPAKYIHDSA-N
MW331.37 g/mol
LogP-1.42
Rot. Bonds5

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

(3R,4S,5S)-2-(6-amino-2,5-dihydropurin-9-yl)-5-(2-fluoroethylsulfanylmethyl)oxolane-3,4-diol (PubChem CID 46876310) has the molecular formula C12H18FN5O3S and a molecular weight of 331.37 g/mol. Its IUPAC name is (3R,4S,5S)-2-(6-amino-2,5-dihydropurin-9-yl)-5-(2-fluoroethylsulfanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5S)-2-(6-amino-2,5-dihydropurin-9-yl)-5-(2-fluoroethylsulfanylmethyl)oxolane-3,4-diol
PubChem CID46876310
Molecular FormulaC12H18FN5O3S
Molecular Weight331.37 g/mol
Exact Mass331.11
IUPAC Name(3R,4S,5S)-2-(6-amino-2,5-dihydropurin-9-yl)-5-(2-fluoroethylsulfanylmethyl)oxolane-3,4-diol
SMILESNC1=NCN=C2C1N=CN2C1O[C@H](CSCCF)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H18FN5O3S/c13-1-2-22-3-6-8(19)9(20)12(21-6)18-5-17-7-10(14)15-4-16-11(7)18/h5-9,12,19-20H,1-4H2,(H2,14,15)/t6-,7?,8-,9-,12?/m1/s1
InChIKeyUJWBZJFXMHUALT-KPAKYIHDSA-N
XLogP-1.42
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(5,6-diamino-2H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67350682
2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 91668485
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione;hydrate
CID 167994108
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione
CID 72988405
(3R,4S,5R)-2-(4-amino-2H-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54568488
(2R,3R,4S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11254204
(2S,3S,4R,5R)-2-(3-aminopropylsulfanylmethyl)-5-(2,6-diaminopurin-9-yl)oxolane-3,4-diol
CID 154607063
(2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45269744
4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-purine-5-carbonyl]benzenesulfonyl fluoride;hydrochloride
CID 122623476
(2R,3R,4S,5S)-2-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45269747
(2R,3R,4S,5S)-2-(2,6-diaminopurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45268893
(2R,3R,5S)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094042

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-(6-amino-2,5-dihydropurin-9-yl)-5-(2-fluoroethylsulfanylmethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5S)-2-(6-amino-2,5-dihydropurin-9-yl)-5-(2-fluoroethylsulfanylmethyl)oxolane-3,4-diol (CID 46876310) is (3R,4S,5S)-2-(6-amino-2,5-dihydropurin-9-yl)-5-(2-fluoroethylsulfanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5S)-2-(6-amino-2,5-dihydropurin-9-yl)-5-(2-fluoroethylsulfanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5S)-2-(6-amino-2,5-dihydropurin-9-yl)-5-(2-fluoroethylsulfanylmethyl)oxolane-3,4-diol is NC1=NCN=C2C1N=CN2C1O[C@H](CSCCF)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S)-2-(6-amino-2,5-dihydropurin-9-yl)-5-(2-fluoroethylsulfanylmethyl)oxolane-3,4-diol?
The InChIKey is UJWBZJFXMHUALT-KPAKYIHDSA-N. The full InChI is InChI=1S/C12H18FN5O3S/c13-1-2-22-3-6-8(19)9(20)12(21-6)18-5-17-7-10(14)15-4-16-11(7)18/h5-9,12,19-20H,1-4H2,(H2,14,15)/t6-,7?,8-,9-,12?/m1/s1.
What are the key properties of (3R,4S,5S)-2-(6-amino-2,5-dihydropurin-9-yl)-5-(2-fluoroethylsulfanylmethyl)oxolane-3,4-diol?
(3R,4S,5S)-2-(6-amino-2,5-dihydropurin-9-yl)-5-(2-fluoroethylsulfanylmethyl)oxolane-3,4-diol has a molecular weight of 331.37 g/mol, XLogP of -1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-(6-amino-2,5-dihydropurin-9-yl)-5-(2-fluoroethylsulfanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 46876310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).