N-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol

C25H30N10O5 — CID 67324836

IUPACN-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol
SMILESCC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.c1coc(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C15H21N5O4.C10H9N5O/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15;1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18);1-3,5-6H,4H2,(H2,11,12,13,14,15)/t9-,11-,12-,15-;/m1./s1
InChIKeyYCZRGUHMUJOUDQ-DNBRLMRSSA-N
MW550.58 g/mol
LogP1.37
Rot. Bonds8

About N-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol

N-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 67324836) has the molecular formula C25H30N10O5 and a molecular weight of 550.58 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID67324836
Molecular FormulaC25H30N10O5
Molecular Weight550.58 g/mol
Exact Mass550.24
IUPAC NameN-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol
SMILESCC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.c1coc(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C15H21N5O4.C10H9N5O/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15;1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18);1-3,5-6H,4H2,(H2,11,12,13,14,15)/t9-,11-,12-,15-;/m1./s1
InChIKeyYCZRGUHMUJOUDQ-DNBRLMRSSA-N
XLogP1.37
TPSA205.18 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-[6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604676
(2S,3S,4R,5S)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolane-3,4-diol
CID 7059623
(2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol
CID 169447794
(2R,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,3R,4S,5R)-2-[6-[[(E)-4-dihydroxyphosphinothioyloxy-3-methylbut-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14628964
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[4-(methylamino)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 10249552
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[[4-(methylamino)phenyl]methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754206
(3R,4R,5R,6S)-2-[(E)-4-[[9-[(2R,3S,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-2-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169447788
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2S,4S,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4,4,4-trideuterio-3-[dideuterio(hydroxy)methyl]but-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol
CID 169447793

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of N-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol (CID 67324836) is N-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for N-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for N-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol is CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.c1coc(CNc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is YCZRGUHMUJOUDQ-DNBRLMRSSA-N. The full InChI is InChI=1S/C15H21N5O4.C10H9N5O/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15;1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18);1-3,5-6H,4H2,(H2,11,12,13,14,15)/t9-,11-,12-,15-;/m1./s1.
What are the key properties of N-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol?
N-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 550.58 g/mol, XLogP of 1.37, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-7H-purin-6-amine;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 67324836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).