(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol

C21H23N5O4 — CID 153099024

IUPAC(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCC4=CCc5ccccc54)ncnc32)C(O)[C@H]1O
InChIInChI=1S/C21H23N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-25-16-19(23-10-24-20(16)26)22-8-7-13-6-5-12-3-1-2-4-14(12)13/h1-4,6,10-11,15,17-18,21,27-29H,5,7-9H2,(H,22,23,24)/t15-,17+,18?,21-/m1/s1
InChIKeyVQRVNYDDZZDVMI-YQQPOAOISA-N
MW409.45 g/mol
LogP0.88
Rot. Bonds6

About (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol

(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 153099024) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
PubChem CID153099024
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCC4=CCc5ccccc54)ncnc32)C(O)[C@H]1O
InChIInChI=1S/C21H23N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-25-16-19(23-10-24-20(16)26)22-8-7-13-6-5-12-3-1-2-4-14(12)13/h1-4,6,10-11,15,17-18,21,27-29H,5,7-9H2,(H,22,23,24)/t15-,17+,18?,21-/m1/s1
InChIKeyVQRVNYDDZZDVMI-YQQPOAOISA-N
XLogP0.88
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 67589331
2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile
CID 10179756
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 127030291
(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 154430284
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 23846568
(2R,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711
(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 57222709
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5R)-2-[6-[2-(1-benzylimidazol-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 24832767
(2R,5R)-2-[6-[2-(2,5-dihydropyrrol-1-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67923833
(2R,3R,4R,5S)-2-[6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604676

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol (CID 153099024) is (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCCC4=CCc5ccccc54)ncnc32)C(O)[C@H]1O.
What is the InChIKey of (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is VQRVNYDDZZDVMI-YQQPOAOISA-N. The full InChI is InChI=1S/C21H23N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-25-16-19(23-10-24-20(16)26)22-8-7-13-6-5-12-3-1-2-4-14(12)13/h1-4,6,10-11,15,17-18,21,27-29H,5,7-9H2,(H,22,23,24)/t15-,17+,18?,21-/m1/s1.
What are the key properties of (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 409.45 g/mol, XLogP of 0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 153099024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).