N-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide

C15H19N5O5 — CID 101070331

IUPACN-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide
SMILESCC(=O)Nc1ncnc2c1ncn2C[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C15H19N5O5/c1-7(21)19-12-9-13(17-5-16-12)20(6-18-9)4-8-10(22)11-14(23-8)25-15(2,3)24-11/h5-6,8,10-11,14,22H,4H2,1-3H3,(H,16,17,19,21)/t8-,10-,11+,14+/m0/s1
InChIKeyQWULWAMZSFFZLD-HJUHTLPRSA-N
MW349.35 g/mol
LogP0.02
Rot. Bonds3

About N-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide

N-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide (PubChem CID 101070331) has the molecular formula C15H19N5O5 and a molecular weight of 349.35 g/mol. Its IUPAC name is N-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide.

Molecular Properties

Compound NameN-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide
PubChem CID101070331
Molecular FormulaC15H19N5O5
Molecular Weight349.35 g/mol
Exact Mass349.14
IUPAC NameN-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide
SMILESCC(=O)Nc1ncnc2c1ncn2C[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C15H19N5O5/c1-7(21)19-12-9-13(17-5-16-12)20(6-18-9)4-8-10(22)11-14(23-8)25-15(2,3)24-11/h5-6,8,10-11,14,22H,4H2,1-3H3,(H,16,17,19,21)/t8-,10-,11+,14+/m0/s1
InChIKeyQWULWAMZSFFZLD-HJUHTLPRSA-N
XLogP0.02
TPSA120.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide with MolForge

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Related Compounds

9-[[(3aS,5R,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-amine
CID 101070451
[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]acetamide
CID 177270494
tert-butyl N-[9-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 122534103
[(3aR,4R,6S,6aS)-6-[(6-aminopurin-9-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 101136570
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 11560506
N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-4-bromobenzamide
CID 67164793
N-[9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 122482841
[(5R)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate
CID 59948846
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate
CID 92529691

Frequently Asked Questions

What is the IUPAC name of N-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide?
The IUPAC name of N-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide (CID 101070331) is N-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide.
What is the SMILES notation for N-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide?
The canonical SMILES for N-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide is CC(=O)Nc1ncnc2c1ncn2C[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of N-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide?
The InChIKey is QWULWAMZSFFZLD-HJUHTLPRSA-N. The full InChI is InChI=1S/C15H19N5O5/c1-7(21)19-12-9-13(17-5-16-12)20(6-18-9)4-8-10(22)11-14(23-8)25-15(2,3)24-11/h5-6,8,10-11,14,22H,4H2,1-3H3,(H,16,17,19,21)/t8-,10-,11+,14+/m0/s1.
What are the key properties of N-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide?
N-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide has a molecular weight of 349.35 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]purin-6-yl]acetamide is sourced from PubChem (CID 101070331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).