(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol

C22H26N6O3S — CID 118725233

IUPAC(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H26N6O3S/c23-20-17-21(26-11-25-20)28(12-27-17)22-19(30)18(29)16(31-22)10-32-8-4-3-5-13-9-24-15-7-2-1-6-14(13)15/h1-2,6-7,9,11-12,16,18-19,22,24,29-30H,3-5,8,10H2,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1
InChIKeyGRICHCCWLMUNBL-WGQQHEPDSA-N
MW454.56 g/mol
LogP2.27
Rot. Bonds8

About (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol (PubChem CID 118725233) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol
PubChem CID118725233
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H26N6O3S/c23-20-17-21(26-11-25-20)28(12-27-17)22-19(30)18(29)16(31-22)10-32-8-4-3-5-13-9-24-15-7-2-1-6-14(13)15/h1-2,6-7,9,11-12,16,18-19,22,24,29-30H,3-5,8,10H2,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1
InChIKeyGRICHCCWLMUNBL-WGQQHEPDSA-N
XLogP2.27
TPSA135.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(3-hydroxypropylsulfanylmethyl)oxolane-3,4-diol
CID 45271406
[(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
5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide
CID 70677960
(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
2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol
CID 134460149
1-[2-[(2R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]-4-hydroxy-5-(1H-indol-3-ylmethyl)-3-phenylimidazol-2-one
CID 91400164
2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 4034740
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonic acid;3-(1H-indol-3-yl)propanoic acid
CID 76902571

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol (CID 118725233) is (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol?
The InChIKey is GRICHCCWLMUNBL-WGQQHEPDSA-N. The full InChI is InChI=1S/C22H26N6O3S/c23-20-17-21(26-11-25-20)28(12-27-17)22-19(30)18(29)16(31-22)10-32-8-4-3-5-13-9-24-15-7-2-1-6-14(13)15/h1-2,6-7,9,11-12,16,18-19,22,24,29-30H,3-5,8,10H2,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol has a molecular weight of 454.56 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(1H-indol-3-yl)butylsulfanylmethyl]oxolane-3,4-diol is sourced from PubChem (CID 118725233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).