(2R,3R,4S,5R)-2-[6-amino-8-(2,5-dimethyl-3H-furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C16H21N5O5 — CID 174664967

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-(2,5-dimethyl-3H-furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC1=CCC(C)(c2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O1
InChIInChI=1S/C16H21N5O5/c1-7-3-4-16(2,26-7)15-20-9-12(17)18-6-19-13(9)21(15)14-11(24)10(23)8(5-22)25-14/h3,6,8,10-11,14,22-24H,4-5H2,1-2H3,(H2,17,18,19)/t8-,10-,11-,14-,16?/m1/s1
InChIKeyLKDZXYMGQSIRCR-HTTXCKMZSA-N
MW363.37 g/mol
LogP-0.44
Rot. Bonds3

About (2R,3R,4S,5R)-2-[6-amino-8-(2,5-dimethyl-3H-furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-8-(2,5-dimethyl-3H-furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 174664967) has the molecular formula C16H21N5O5 and a molecular weight of 363.37 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-(2,5-dimethyl-3H-furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-(2,5-dimethyl-3H-furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID174664967
Molecular FormulaC16H21N5O5
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-(2,5-dimethyl-3H-furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC1=CCC(C)(c2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O1
InChIInChI=1S/C16H21N5O5/c1-7-3-4-16(2,26-7)15-20-9-12(17)18-6-19-13(9)21(15)14-11(24)10(23)8(5-22)25-14/h3,6,8,10-11,14,22-24H,4-5H2,1-2H3,(H2,17,18,19)/t8-,10-,11-,14-,16?/m1/s1
InChIKeyLKDZXYMGQSIRCR-HTTXCKMZSA-N
XLogP-0.44
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-(6-amino-8-cyclopentylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54375008
(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-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2R,3R,4S,5R)-2-[6-amino-8-[chloro(difluoro)methyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 139600941
(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-methylphenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 24877943
(2R,3S,4S,5S)-2-(6-amino-8-piperidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 40527691
(2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70037418
(2S,3R,4S,5S)-2-(6-amino-8-morpholin-4-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 40806748
(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57285560
methyl 6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-8-carboxylate
CID 70580539
(2S,3S,4R,5S)-2-[6-amino-8-(2-methylpropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 2815807

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(2,5-dimethyl-3H-furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(2,5-dimethyl-3H-furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 174664967) is (2R,3R,4S,5R)-2-[6-amino-8-(2,5-dimethyl-3H-furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-(2,5-dimethyl-3H-furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-(2,5-dimethyl-3H-furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC1=CCC(C)(c2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)O1.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-(2,5-dimethyl-3H-furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is LKDZXYMGQSIRCR-HTTXCKMZSA-N. The full InChI is InChI=1S/C16H21N5O5/c1-7-3-4-16(2,26-7)15-20-9-12(17)18-6-19-13(9)21(15)14-11(24)10(23)8(5-22)25-14/h3,6,8,10-11,14,22-24H,4-5H2,1-2H3,(H2,17,18,19)/t8-,10-,11-,14-,16?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-(2,5-dimethyl-3H-furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-(2,5-dimethyl-3H-furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 363.37 g/mol, XLogP of -0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-8-(2,5-dimethyl-3H-furan-2-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 174664967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).