(5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol

C21H22N6O4 — CID 146830170

IUPAC(5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol
SMILESOCC1OC2C(n3cnc4c(NCCc5c[nH]c6ccccc56)ncnc43)[C@]2(O)C1O
InChIInChI=1S/C21H22N6O4/c28-8-14-17(29)21(30)16(18(21)31-14)27-10-26-15-19(24-9-25-20(15)27)22-6-5-11-7-23-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16-18,23,28-30H,5-6,8H2,(H,22,24,25)/t14?,16?,17?,18?,21-/m0/s1
InChIKeySDVSGNWHEDELBP-IDTBKBAQSA-N
MW422.45 g/mol
LogP0.37
Rot. Bonds6

About (5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol

(5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol (PubChem CID 146830170) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is (5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol.

Molecular Properties

Compound Name(5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol
PubChem CID146830170
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name(5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol
SMILESOCC1OC2C(n3cnc4c(NCCc5c[nH]c6ccccc56)ncnc43)[C@]2(O)C1O
InChIInChI=1S/C21H22N6O4/c28-8-14-17(29)21(30)16(18(21)31-14)27-10-26-15-19(24-9-25-20(15)27)22-6-5-11-7-23-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16-18,23,28-30H,5-6,8H2,(H,22,24,25)/t14?,16?,17?,18?,21-/m0/s1
InChIKeySDVSGNWHEDELBP-IDTBKBAQSA-N
XLogP0.37
TPSA141.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 24832765
2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
CID 135271581
(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-ol
CID 10918310
(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15036665
(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 154430284
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]naphthalene-2-carboxamide
CID 11146786
(2R,3R,4R,5R)-2-[6-(2-hydroxyethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 5273501
N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-3-yl]-4-methoxyquinoline-2-carboxamide
CID 11735137
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-(1H-indol-3-yl)ethyl]phosphonamidic acid
CID 11605556
(2R,3S,4R,5R)-2-[6-(benzylamino)purin-9-yl]-3-chloro-5-(hydroxymethyl)oxolane-3,4-diol
CID 175676484
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 153099024

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol?
The IUPAC name of (5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol (CID 146830170) is (5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol.
What is the SMILES notation for (5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol?
The canonical SMILES for (5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol is OCC1OC2C(n3cnc4c(NCCc5c[nH]c6ccccc56)ncnc43)[C@]2(O)C1O.
What is the InChIKey of (5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol?
The InChIKey is SDVSGNWHEDELBP-IDTBKBAQSA-N. The full InChI is InChI=1S/C21H22N6O4/c28-8-14-17(29)21(30)16(18(21)31-14)27-10-26-15-19(24-9-25-20(15)27)22-6-5-11-7-23-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16-18,23,28-30H,5-6,8H2,(H,22,24,25)/t14?,16?,17?,18?,21-/m0/s1.
What are the key properties of (5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol?
(5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol has a molecular weight of 422.45 g/mol, XLogP of 0.37, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(hydroxymethyl)-6-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-2-oxabicyclo[3.1.0]hexane-4,5-diol is sourced from PubChem (CID 146830170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).