(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid

C15H21FN6O5S — CID 150284288

IUPAC(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C15H21FN6O5S/c1-28-3-2-6(14(25)26)18-4-7-9(23)10(24)13(27-7)22-5-19-8-11(17)20-15(16)21-12(8)22/h5-7,9-10,13,18,23-24H,2-4H2,1H3,(H,25,26)(H2,17,20,21)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyGGFZRQDNKPPZST-WFMPWKQPSA-N
MW416.44 g/mol
LogP-1.04
Rot. Bonds8

About (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 150284288) has the molecular formula C15H21FN6O5S and a molecular weight of 416.44 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID150284288
Molecular FormulaC15H21FN6O5S
Molecular Weight416.44 g/mol
Exact Mass416.13
IUPAC Name(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C15H21FN6O5S/c1-28-3-2-6(14(25)26)18-4-7-9(23)10(24)13(27-7)22-5-19-8-11(17)20-15(16)21-12(8)22/h5-7,9-10,13,18,23-24H,2-4H2,1H3,(H,25,26)(H2,17,20,21)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyGGFZRQDNKPPZST-WFMPWKQPSA-N
XLogP-1.04
TPSA168.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid;sulfuric acid
CID 66753275
2-aminoethyl dihydrogen phosphate;(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 70116173
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
(2R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69413284
2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-sulfanylbutanoic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174528192
(2R,3R,4S,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(2-hydroxyethylsulfanylmethyl)oxolane-3,4-diol
CID 45269744
(2S)-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(4-sulfobutylsulfonyloxy)oxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid
CID 118456369
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylsulfanylbutanamide
CID 44601595
(2S)-2-[[[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-methylpentanoic acid
CID 126742868
[(2R,3S,4S,5S)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 42066898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid (CID 150284288) is (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is GGFZRQDNKPPZST-WFMPWKQPSA-N. The full InChI is InChI=1S/C15H21FN6O5S/c1-28-3-2-6(14(25)26)18-4-7-9(23)10(24)13(27-7)22-5-19-8-11(17)20-15(16)21-12(8)22/h5-7,9-10,13,18,23-24H,2-4H2,1H3,(H,25,26)(H2,17,20,21)/t6-,7+,9+,10+,13+/m0/s1.
What are the key properties of (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 416.44 g/mol, XLogP of -1.04, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 150284288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).