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

C26H30N8O6 — CID 91442833

IUPACN-[[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
SMILESCC1(C)OC2C(CNC(=O)CCCC(=O)Nc3cccc4c(O)[nH]cc34)OC(n3cnc4c(N)ncnc43)C2O1
InChIInChI=1S/C26H30N8O6/c1-26(2)39-20-16(38-25(21(20)40-26)34-12-32-19-22(27)30-11-31-23(19)34)10-28-17(35)7-4-8-18(36)33-15-6-3-5-13-14(15)9-29-24(13)37/h3,5-6,9,11-12,16,20-21,25,29,37H,4,7-8,10H2,1-2H3,(H,28,35)(H,33,36)(H2,27,30,31)
InChIKeyBJZRAKHVEIMCLJ-UHFFFAOYSA-N
MW550.58 g/mol
LogP1.94
Rot. Bonds8

About 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

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 (PubChem CID 91442833) has the molecular formula C26H30N8O6 and a molecular weight of 550.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID91442833
Molecular FormulaC26H30N8O6
Molecular Weight550.58 g/mol
Exact Mass550.23
IUPAC NameN-[[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
SMILESCC1(C)OC2C(CNC(=O)CCCC(=O)Nc3cccc4c(O)[nH]cc34)OC(n3cnc4c(N)ncnc43)C2O1
InChIInChI=1S/C26H30N8O6/c1-26(2)39-20-16(38-25(21(20)40-26)34-12-32-19-22(27)30-11-31-23(19)34)10-28-17(35)7-4-8-18(36)33-15-6-3-5-13-14(15)9-29-24(13)37/h3,5-6,9,11-12,16,20-21,25,29,37H,4,7-8,10H2,1-2H3,(H,28,35)(H,33,36)(H2,27,30,31)
InChIKeyBJZRAKHVEIMCLJ-UHFFFAOYSA-N
XLogP1.94
TPSA191.53 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 51.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC2C(CNC(=O)CCCC(=O)Nc3cccc4c(O)[nH]cc34)OC(n3cnc4c(N)ncnc43)C2O1.
What is the InChIKey of 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?
The InChIKey is BJZRAKHVEIMCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O6/c1-26(2)39-20-16(38-25(21(20)40-26)34-12-32-19-22(27)30-11-31-23(19)34)10-28-17(35)7-4-8-18(36)33-15-6-3-5-13-14(15)9-29-24(13)37/h3,5-6,9,11-12,16,20-21,25,29,37H,4,7-8,10H2,1-2H3,(H,28,35)(H,33,36)(H2,27,30,31).
What are the key properties of 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?
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 has a molecular weight of 550.58 g/mol, XLogP of 1.94, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91442833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).