[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate

C17H25FN6O4 — CID 170271574

IUPAC[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(C)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C17H25FN6O4/c1-4-7(2)11(19)17(26)27-5-9-13(25)10(18)16(28-9)24-6-21-12-14(20)22-8(3)23-15(12)24/h6-7,9-11,13,16,25H,4-5,19H2,1-3H3,(H2,20,22,23)/t7-,9-,10+,11-,13-,16-/m1/s1
InChIKeyQRNBTGIEWDOYDM-ZKXBVZBUSA-N
MW396.42 g/mol
LogP0.23
Rot. Bonds6

About [(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate

[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate (PubChem CID 170271574) has the molecular formula C17H25FN6O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate
PubChem CID170271574
Molecular FormulaC17H25FN6O4
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(C)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C17H25FN6O4/c1-4-7(2)11(19)17(26)27-5-9-13(25)10(18)16(28-9)24-6-21-12-14(20)22-8(3)23-15(12)24/h6-7,9-11,13,16,25H,4-5,19H2,1-3H3,(H2,20,22,23)/t7-,9-,10+,11-,13-,16-/m1/s1
InChIKeyQRNBTGIEWDOYDM-ZKXBVZBUSA-N
XLogP0.23
TPSA151.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 59503907
(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 14853623
(2R)-2-[[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 135194289
[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-methylpropyl carbonate
CID 139431168
[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139431163
(2R,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 58192994
ethyl 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-3-oxobutanoate
CID 134338175
(2R,4R,5R)-2-(6-amino-2-methylpurin-9-yl)-5-propan-2-yloxolane-3,4-diol
CID 160993196
[(2R,3R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate
CID 87391881
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 59289290
methyl (2S)-2-[[[[(2R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxy-methylphosphoryl]amino]-4-methylsulfanylbutanoate
CID 174070548
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate?
The IUPAC name of [(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate (CID 170271574) is [(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate is CC[C@@H](C)[C@@H](N)C(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(C)nc32)[C@@H](F)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate?
The InChIKey is QRNBTGIEWDOYDM-ZKXBVZBUSA-N. The full InChI is InChI=1S/C17H25FN6O4/c1-4-7(2)11(19)17(26)27-5-9-13(25)10(18)16(28-9)24-6-21-12-14(20)22-8(3)23-15(12)24/h6-7,9-11,13,16,25H,4-5,19H2,1-3H3,(H2,20,22,23)/t7-,9-,10+,11-,13-,16-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate?
[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate has a molecular weight of 396.42 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate is sourced from PubChem (CID 170271574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).