9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one

C18H26N4O6 — CID 11132994

IUPAC9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(=O)n(CCCCCO)cnc21
InChIInChI=1S/C18H26N4O6/c1-18(2)27-13-11(8-24)26-17(14(13)28-18)22-10-19-12-15(22)20-9-21(16(12)25)6-4-3-5-7-23/h9-11,13-14,17,23-24H,3-8H2,1-2H3/t11-,13-,14-,17-/m1/s1
InChIKeyKVCYRZDJWVPTET-LSCFUAHRSA-N
MW394.43 g/mol
LogP0.17
Rot. Bonds7

About 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one

9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one (PubChem CID 11132994) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one
PubChem CID11132994
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Name9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(=O)n(CCCCCO)cnc21
InChIInChI=1S/C18H26N4O6/c1-18(2)27-13-11(8-24)26-17(14(13)28-18)22-10-19-12-15(22)20-9-21(16(12)25)6-4-3-5-7-23/h9-11,13-14,17,23-24H,3-8H2,1-2H3/t11-,13-,14-,17-/m1/s1
InChIKeyKVCYRZDJWVPTET-LSCFUAHRSA-N
XLogP0.17
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one with MolForge

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Related Compounds

[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]methyl 2,2-dimethylpropanoate
CID 50901670
1-butyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 102152335
[(3aR,4R,6R,6aR)-4-[6-(hydroxymethyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 175378926
[(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
[(3aR,4R,6R,6aS)-4-[6-(dimethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 162858832
9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-2,6-dione
CID 66649260
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
[(6R)-4-[6-(4-aminobutylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 163889895
[[6-chloro-9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]amino]methanone;rubidium(1+)
CID 58085652
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
[(2R,3S,4R,5R)-5-[1-(5-aminopentyl)-6-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 45378891

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one?
The IUPAC name of 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one (CID 11132994) is 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one.
What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one?
The canonical SMILES for 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(=O)n(CCCCCO)cnc21.
What is the InChIKey of 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one?
The InChIKey is KVCYRZDJWVPTET-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H26N4O6/c1-18(2)27-13-11(8-24)26-17(14(13)28-18)22-10-19-12-15(22)20-9-21(16(12)25)6-4-3-5-7-23/h9-11,13-14,17,23-24H,3-8H2,1-2H3/t11-,13-,14-,17-/m1/s1.
What are the key properties of 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one?
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one has a molecular weight of 394.43 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1-(5-hydroxypentyl)purin-6-one is sourced from PubChem (CID 11132994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).