4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol

C14H21N5O5 — CID 90981604

IUPAC4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol
SMILESC[C@H]1O[C@@H](n2cnc3c(NCC(O)C(O)CO)ncnc32)C[C@H]1O
InChIInChI=1S/C14H21N5O5/c1-7-8(21)2-11(24-7)19-6-18-12-13(16-5-17-14(12)19)15-3-9(22)10(23)4-20/h5-11,20-23H,2-4H2,1H3,(H,15,16,17)/t7-,8-,9?,10?,11-/m1/s1
InChIKeyALJHCJSIAWWQRH-NBQXLRJMSA-N
MW339.35 g/mol
LogP-1.38
Rot. Bonds6

About 4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol

4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol (PubChem CID 90981604) has the molecular formula C14H21N5O5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol.

Molecular Properties

Compound Name4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol
PubChem CID90981604
Molecular FormulaC14H21N5O5
Molecular Weight339.35 g/mol
Exact Mass339.15
IUPAC Name4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol
SMILESC[C@H]1O[C@@H](n2cnc3c(NCC(O)C(O)CO)ncnc32)C[C@H]1O
InChIInChI=1S/C14H21N5O5/c1-7-8(21)2-11(24-7)19-6-18-12-13(16-5-17-14(12)19)15-3-9(22)10(23)4-20/h5-11,20-23H,2-4H2,1H3,(H,15,16,17)/t7-,8-,9?,10?,11-/m1/s1
InChIKeyALJHCJSIAWWQRH-NBQXLRJMSA-N
XLogP-1.38
TPSA145.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol with MolForge

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Related Compounds

5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol
CID 11164166
(2R,3S,4S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4-diol
CID 46181793
[3-hydroxy-5-[6-[(2-hydroxy-2-phenylethyl)amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 5153147
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
[5-[6-(prop-2-ynylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142808553
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
2,2,2-trifluoro-N-[2-[[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]acetamide
CID 14859821
4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]amino]butane-1,2,3-triol
CID 166485144
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
(2R,5R)-2-(hydroxymethyl)-5-[6-(1-naphthalen-2-ylethylamino)purin-9-yl]oxolan-3-ol
CID 70913002

Frequently Asked Questions

What is the IUPAC name of 4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol?
The IUPAC name of 4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol (CID 90981604) is 4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol.
What is the SMILES notation for 4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol?
The canonical SMILES for 4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol is C[C@H]1O[C@@H](n2cnc3c(NCC(O)C(O)CO)ncnc32)C[C@H]1O.
What is the InChIKey of 4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol?
The InChIKey is ALJHCJSIAWWQRH-NBQXLRJMSA-N. The full InChI is InChI=1S/C14H21N5O5/c1-7-8(21)2-11(24-7)19-6-18-12-13(16-5-17-14(12)19)15-3-9(22)10(23)4-20/h5-11,20-23H,2-4H2,1H3,(H,15,16,17)/t7-,8-,9?,10?,11-/m1/s1.
What are the key properties of 4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol?
4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol has a molecular weight of 339.35 g/mol, XLogP of -1.38, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]purin-6-yl]amino]butane-1,2,3-triol is sourced from PubChem (CID 90981604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).