2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione

C25H30N6O5 — CID 167704307

IUPAC2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione
SMILESCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1OCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H30N6O5/c1-2-17-20(19(32)25(36-17)31-14-29-18-21(26)27-13-28-22(18)31)35-12-8-4-3-7-11-30-23(33)15-9-5-6-10-16(15)24(30)34/h5-6,9-10,13-14,17,19-20,25,32H,2-4,7-8,11-12H2,1H3,(H2,26,27,28)/t17-,19?,20+,25-/m1/s1
InChIKeyKPCBDYPGSNZBLL-HBGHNEAOSA-N
MW494.55 g/mol
LogP2.32
Rot. Bonds10

About 2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione

2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione (PubChem CID 167704307) has the molecular formula C25H30N6O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is 2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione
PubChem CID167704307
Molecular FormulaC25H30N6O5
Molecular Weight494.55 g/mol
Exact Mass494.23
IUPAC Name2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione
SMILESCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1OCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H30N6O5/c1-2-17-20(19(32)25(36-17)31-14-29-18-21(26)27-13-28-22(18)31)35-12-8-4-3-7-11-30-23(33)15-9-5-6-10-16(15)24(30)34/h5-6,9-10,13-14,17,19-20,25,32H,2-4,7-8,11-12H2,1H3,(H2,26,27,28)/t17-,19?,20+,25-/m1/s1
InChIKeyKPCBDYPGSNZBLL-HBGHNEAOSA-N
XLogP2.32
TPSA145.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 69356785
N-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 10840554
2-(6-aminopurin-9-yl)-5-ethyl-4-methyloxolan-3-ol
CID 21338241
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 59289290
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol
CID 123825290
N-[3-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxypropyl]-2,2,2-trifluoroacetamide
CID 87800869
ethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine
CID 177191746
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 15586486
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentan-3-yl] carbamate
CID 118915660
N-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyacetamide
CID 91120567

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione (CID 167704307) is 2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione is CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)[C@H]1OCCCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione?
The InChIKey is KPCBDYPGSNZBLL-HBGHNEAOSA-N. The full InChI is InChI=1S/C25H30N6O5/c1-2-17-20(19(32)25(36-17)31-14-29-18-21(26)27-13-28-22(18)31)35-12-8-4-3-7-11-30-23(33)15-9-5-6-10-16(15)24(30)34/h5-6,9-10,13-14,17,19-20,25,32H,2-4,7-8,11-12H2,1H3,(H2,26,27,28)/t17-,19?,20+,25-/m1/s1.
What are the key properties of 2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione?
2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione has a molecular weight of 494.55 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-hydroxyoxolan-3-yl]oxyhexyl]isoindole-1,3-dione is sourced from PubChem (CID 167704307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).