(2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C15H19N5O4 — CID 70037418

IUPAC(2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)C#Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C15H19N5O4/c1-7(2)3-4-9-19-10-13(16)17-6-18-14(10)20(9)15-12(23)11(22)8(5-21)24-15/h6-8,11-12,15,21-23H,5H2,1-2H3,(H2,16,17,18)/t8-,11?,12?,15-/m1/s1
InChIKeyIBOAOBAPDVEHJB-QPNWHGLRSA-N
MW333.35 g/mol
LogP-0.97
Rot. Bonds2

About (2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 70037418) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is (2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID70037418
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name(2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)C#Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C15H19N5O4/c1-7(2)3-4-9-19-10-13(16)17-6-18-14(10)20(9)15-12(23)11(22)8(5-21)24-15/h6-8,11-12,15,21-23H,5H2,1-2H3,(H2,16,17,18)/t8-,11?,12?,15-/m1/s1
InChIKeyIBOAOBAPDVEHJB-QPNWHGLRSA-N
XLogP-0.97
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-methylphenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 24877943
(2R,3R,4S,5R)-2-(6-amino-8-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 15119234
(2R,3R,4S,5R)-2-(6-amino-8-octa-1,7-diynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 175676889
(2R,3R,4S,5R)-2-[6-amino-8-[2-[4-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11654999
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2S,3S,4R,5S)-2-[6-amino-8-(2-methylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 2815807
(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102178265
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3S,5R)-2-[6-amino-8-[3-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91758388
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
2-[6-amino-8-[(2E)-2-(4-methylpentan-2-ylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 142887744
(2R,3R,4S,5R)-2-(6-amino-8-cyclopentylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54375008

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 70037418) is (2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(C)C#Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)C(O)C1O.
What is the InChIKey of (2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is IBOAOBAPDVEHJB-QPNWHGLRSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-7(2)3-4-9-19-10-13(16)17-6-18-14(10)20(9)15-12(23)11(22)8(5-21)24-15/h6-8,11-12,15,21-23H,5H2,1-2H3,(H2,16,17,18)/t8-,11?,12?,15-/m1/s1.
What are the key properties of (2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 333.35 g/mol, XLogP of -0.97, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 70037418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).