5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid

C19H28N6O5 — CID 67989010

IUPAC5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid
SMILESCN(CCCCC(=O)O)C[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H28N6O5/c1-19(2)29-14-11(8-24(3)7-5-4-6-12(26)27)28-18(15(14)30-19)25-10-23-13-16(20)21-9-22-17(13)25/h9-11,14-15,18H,4-8H2,1-3H3,(H,26,27)(H2,20,21,22)/t11-,14-,15-,18?/m1/s1
InChIKeyLDIXKCJFKYPVOA-HETNKJQDSA-N
MW420.47 g/mol
LogP1.01
Rot. Bonds8

About 5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid

5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid (PubChem CID 67989010) has the molecular formula C19H28N6O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid
PubChem CID67989010
Molecular FormulaC19H28N6O5
Molecular Weight420.47 g/mol
Exact Mass420.21
IUPAC Name5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid
SMILESCN(CCCCC(=O)O)C[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H28N6O5/c1-19(2)29-14-11(8-24(3)7-5-4-6-12(26)27)28-18(15(14)30-19)25-10-23-13-16(20)21-9-22-17(13)25/h9-11,14-15,18H,4-8H2,1-3H3,(H,26,27)(H2,20,21,22)/t11-,14-,15-,18?/m1/s1
InChIKeyLDIXKCJFKYPVOA-HETNKJQDSA-N
XLogP1.01
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid with MolForge

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Related Compounds

O-[4-[[(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-methylamino]butyl]hydroxylamine
CID 25231649
5-[[(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-propan-2-ylamino]-5-oxopentanoic acid
CID 67975495
5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid
CID 67975388
N'-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 67989120
9-[(3aR,4R,6R,6aR)-6-[[(3-iodo-3-methylbutyl)-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 67989193
ethyl 2-[[(3aS,4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]acetate
CID 58918734
1-[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-methylamino]propyl]-1-(4-tert-butylphenyl)urea
CID 67973751
ethyl 5-[[(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-propan-2-ylamino]pentanoate
CID 67975278
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]propanoic acid
CID 67963237
N'-[[(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]-N'-ethylethane-1,2-diamine
CID 67989170
2-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]ethyl N-(4-tert-butylphenyl)carbamate
CID 126713042

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid?
The IUPAC name of 5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid (CID 67989010) is 5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid.
What is the SMILES notation for 5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid?
The canonical SMILES for 5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid is CN(CCCCC(=O)O)C[C@H]1OC(n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid?
The InChIKey is LDIXKCJFKYPVOA-HETNKJQDSA-N. The full InChI is InChI=1S/C19H28N6O5/c1-19(2)29-14-11(8-24(3)7-5-4-6-12(26)27)28-18(15(14)30-19)25-10-23-13-16(20)21-9-22-17(13)25/h9-11,14-15,18H,4-8H2,1-3H3,(H,26,27)(H2,20,21,22)/t11-,14-,15-,18?/m1/s1.
What are the key properties of 5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid?
5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid has a molecular weight of 420.47 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]pentanoic acid is sourced from PubChem (CID 67989010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).