2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid

C23H25N7O7 — CID 135271581

IUPAC2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
SMILESO=C(O)CNC(=O)OCC1OC(n2cnc3c(NCCc4c[nH]c5ccccc45)ncnc32)C(O)C1O
InChIInChI=1S/C23H25N7O7/c31-16(32)8-26-23(35)36-9-15-18(33)19(34)22(37-15)30-11-29-17-20(27-10-28-21(17)30)24-6-5-12-7-25-14-4-2-1-3-13(12)14/h1-4,7,10-11,15,18-19,22,25,33-34H,5-6,8-9H2,(H,26,35)(H,31,32)(H,24,27,28)
InChIKeyAFISUEHGPKHHMN-UHFFFAOYSA-N
MW511.50 g/mol
LogP0.39
Rot. Bonds9

About 2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid

2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid (PubChem CID 135271581) has the molecular formula C23H25N7O7 and a molecular weight of 511.50 g/mol. Its IUPAC name is 2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
PubChem CID135271581
Molecular FormulaC23H25N7O7
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC Name2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
SMILESO=C(O)CNC(=O)OCC1OC(n2cnc3c(NCCc4c[nH]c5ccccc45)ncnc32)C(O)C1O
InChIInChI=1S/C23H25N7O7/c31-16(32)8-26-23(35)36-9-15-18(33)19(34)22(37-15)30-11-29-17-20(27-10-28-21(17)30)24-6-5-12-7-25-14-4-2-1-3-13(12)14/h1-4,7,10-11,15,18-19,22,25,33-34H,5-6,8-9H2,(H,26,35)(H,31,32)(H,24,27,28)
InChIKeyAFISUEHGPKHHMN-UHFFFAOYSA-N
XLogP0.39
TPSA196.74 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 50.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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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
[(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
2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
CID 20592011
(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
(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,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122207763
(2R,3S,4R,5R)-2-(aminomethyl)-5-[6-(2-phenylethylamino)purin-9-yl]oxolane-3,4-diol;hydrochloride
CID 121486836
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
[(2R,4S,5R)-3,4-dihydroxy-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl N-(aminomethyl)carbamate
CID 160843986
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,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol
CID 118725233

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid?
The IUPAC name of 2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid (CID 135271581) is 2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid is O=C(O)CNC(=O)OCC1OC(n2cnc3c(NCCc4c[nH]c5ccccc45)ncnc32)C(O)C1O.
What is the InChIKey of 2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid?
The InChIKey is AFISUEHGPKHHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O7/c31-16(32)8-26-23(35)36-9-15-18(33)19(34)22(37-15)30-11-29-17-20(27-10-28-21(17)30)24-6-5-12-7-25-14-4-2-1-3-13(12)14/h1-4,7,10-11,15,18-19,22,25,33-34H,5-6,8-9H2,(H,26,35)(H,31,32)(H,24,27,28).
What are the key properties of 2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid?
2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid has a molecular weight of 511.50 g/mol, XLogP of 0.39, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-dihydroxy-5-[6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid is sourced from PubChem (CID 135271581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).