(2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol

C13H17N5O3 — CID 129212729

IUPAC(2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol
SMILESC#C[C@](CO)(O[C@H](C)n1cnc2c(N)ncnc21)[C@H](C)O
InChIInChI=1S/C13H17N5O3/c1-4-13(5-19,8(2)20)21-9(3)18-7-17-10-11(14)15-6-16-12(10)18/h1,6-9,19-20H,5H2,2-3H3,(H2,14,15,16)/t8-,9+,13+/m0/s1
InChIKeyPLBIUVKZOYLEHW-IGJMFERPSA-N
MW291.31 g/mol
LogP-0.31
Rot. Bonds5

About (2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol

(2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol (PubChem CID 129212729) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol.

Molecular Properties

Compound Name(2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol
PubChem CID129212729
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name(2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol
SMILESC#C[C@](CO)(O[C@H](C)n1cnc2c(N)ncnc21)[C@H](C)O
InChIInChI=1S/C13H17N5O3/c1-4-13(5-19,8(2)20)21-9(3)18-7-17-10-11(14)15-6-16-12(10)18/h1,6-9,19-20H,5H2,2-3H3,(H2,14,15,16)/t8-,9+,13+/m0/s1
InChIKeyPLBIUVKZOYLEHW-IGJMFERPSA-N
XLogP-0.31
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(6-aminopurin-9-yl)pentane-1,4-diol
CID 58657770
(3R,5R)-5-(6-aminopurin-9-yl)-5-methoxypentane-1,3-diol
CID 139454133
[1-(6-aminopurin-9-yl)ethoxy-diphenoxymethyl]phosphonic acid
CID 118952572
(2S,3S)-3-(6-aminopurin-9-yl)hexan-2-ol
CID 67145035
9-[1-[(3S)-2-methoxypentan-3-yl]oxyethyl]purin-6-amine
CID 173465384
(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol
CID 121245886
[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
CID 69163957
[3-(6-aminopurin-9-yl)-2-methylidenebutoxy]methylphosphonic acid
CID 25212692
1-(6-aminopurin-9-yl)hexane-1,6-diol
CID 67892821
9-[1-[(3S)-1,2-dimethoxypentan-3-yl]oxyethyl]purin-6-amine
CID 173465414
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol?
The IUPAC name of (2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol (CID 129212729) is (2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol.
What is the SMILES notation for (2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol?
The canonical SMILES for (2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol is C#C[C@](CO)(O[C@H](C)n1cnc2c(N)ncnc21)[C@H](C)O.
What is the InChIKey of (2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol?
The InChIKey is PLBIUVKZOYLEHW-IGJMFERPSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-4-13(5-19,8(2)20)21-9(3)18-7-17-10-11(14)15-6-16-12(10)18/h1,6-9,19-20H,5H2,2-3H3,(H2,14,15,16)/t8-,9+,13+/m0/s1.
What are the key properties of (2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol?
(2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol has a molecular weight of 291.31 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(1R)-1-(6-aminopurin-9-yl)ethoxy]-2-ethynylbutane-1,3-diol is sourced from PubChem (CID 129212729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).