N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide

C28H36N8O6 — CID 91003040

IUPACN-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide
SMILESNc1ncnc2c1ncn2C1OC(CNC(=O)CCCCCCCCC(=O)Nc2cccc3c(O)[nH]cc23)C(O)C1O
InChIInChI=1S/C28H36N8O6/c29-25-22-26(33-14-32-25)36(15-34-22)28-24(40)23(39)19(42-28)13-30-20(37)10-5-3-1-2-4-6-11-21(38)35-18-9-7-8-16-17(18)12-31-27(16)41/h7-9,12,14-15,19,23-24,28,31,39-41H,1-6,10-11,13H2,(H,30,37)(H,35,38)(H2,29,32,33)
InChIKeyMMBVQQTULHYLNS-UHFFFAOYSA-N
MW580.65 g/mol
LogP2.09
Rot. Bonds13

About N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide

N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide (PubChem CID 91003040) has the molecular formula C28H36N8O6 and a molecular weight of 580.65 g/mol. Its IUPAC name is N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide.

Molecular Properties

Compound NameN-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide
PubChem CID91003040
Molecular FormulaC28H36N8O6
Molecular Weight580.65 g/mol
Exact Mass580.28
IUPAC NameN-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide
SMILESNc1ncnc2c1ncn2C1OC(CNC(=O)CCCCCCCCC(=O)Nc2cccc3c(O)[nH]cc23)C(O)C1O
InChIInChI=1S/C28H36N8O6/c29-25-22-26(33-14-32-25)36(15-34-22)28-24(40)23(39)19(42-28)13-30-20(37)10-5-3-1-2-4-6-11-21(38)35-18-9-7-8-16-17(18)12-31-27(16)41/h7-9,12,14-15,19,23-24,28,31,39-41H,1-6,10-11,13H2,(H,30,37)(H,35,38)(H2,29,32,33)
InChIKeyMMBVQQTULHYLNS-UHFFFAOYSA-N
XLogP2.09
TPSA213.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 52.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)hexanediamide
CID 91573459
N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)pentanediamide
CID 91442833
5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-[3-[(1-hydroxy-2H-isoindol-4-yl)amino]-3-oxopropyl]oxolane-2-carboxamide
CID 91141730
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)propanediamide
CID 10167509
5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide
CID 70677960
1-N-[[(2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl]-4,5-dichloro-2-N-(1-hydroxy-2H-isoindol-4-yl)benzene-1,2-dicarboxamide
CID 91596346
N-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide
CID 134460273
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
CID 44601593
2-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 66601547
(2S)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(methylamino)propanamide
CID 44601611
N-[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N'-(1-oxo-2,3-dihydroisoindol-4-yl)butanediamide
CID 22981578
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962

Frequently Asked Questions

What is the IUPAC name of N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide?
The IUPAC name of N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide (CID 91003040) is N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide.
What is the SMILES notation for N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide?
The canonical SMILES for N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide is Nc1ncnc2c1ncn2C1OC(CNC(=O)CCCCCCCCC(=O)Nc2cccc3c(O)[nH]cc23)C(O)C1O.
What is the InChIKey of N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide?
The InChIKey is MMBVQQTULHYLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O6/c29-25-22-26(33-14-32-25)36(15-34-22)28-24(40)23(39)19(42-28)13-30-20(37)10-5-3-1-2-4-6-11-21(38)35-18-9-7-8-16-17(18)12-31-27(16)41/h7-9,12,14-15,19,23-24,28,31,39-41H,1-6,10-11,13H2,(H,30,37)(H,35,38)(H2,29,32,33).
What are the key properties of N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide?
N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide has a molecular weight of 580.65 g/mol, XLogP of 2.09, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-N'-(1-hydroxy-2H-isoindol-4-yl)decanediamide is sourced from PubChem (CID 91003040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).