(3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one

C20H25N5O3 — CID 56654014

IUPAC(3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2C3OC(=O)C(Cn4cnc5c(N)ncnc54)[C@]3(O)CCC2(C)CCC1
InChIInChI=1S/C20H25N5O3/c1-11-4-3-5-19(2)6-7-20(27)12(18(26)28-15(20)13(11)19)8-25-10-24-14-16(21)22-9-23-17(14)25/h9-10,12,15,27H,3-8H2,1-2H3,(H2,21,22,23)/t12?,15?,19?,20-/m1/s1
InChIKeyCGEFTVMNBWUBPA-VXSQYABASA-N
MW383.45 g/mol
LogP1.98
Rot. Bonds2

About (3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one

(3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 56654014) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID56654014
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name(3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2C3OC(=O)C(Cn4cnc5c(N)ncnc54)[C@]3(O)CCC2(C)CCC1
InChIInChI=1S/C20H25N5O3/c1-11-4-3-5-19(2)6-7-20(27)12(18(26)28-15(20)13(11)19)8-25-10-24-14-16(21)22-9-23-17(14)25/h9-10,12,15,27H,3-8H2,1-2H3,(H2,21,22,23)/t12?,15?,19?,20-/m1/s1
InChIKeyCGEFTVMNBWUBPA-VXSQYABASA-N
XLogP1.98
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one with MolForge

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Related Compounds

6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one
CID 10542134
(2R,3S,4S,5S)-2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11507438
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
CID 3011506
[(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid
CID 21070159
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
9-(2-cyclopentylethyl)purin-6-amine
CID 123505932
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
9-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)purin-6-amine
CID 54769108
(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one
CID 71531295
(4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 146429677
9-(4-aminobut-2-enyl)purin-6-amine
CID 73233001

Frequently Asked Questions

What is the IUPAC name of (3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (CID 56654014) is (3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is CC1=C2C3OC(=O)C(Cn4cnc5c(N)ncnc54)[C@]3(O)CCC2(C)CCC1.
What is the InChIKey of (3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is CGEFTVMNBWUBPA-VXSQYABASA-N. The full InChI is InChI=1S/C20H25N5O3/c1-11-4-3-5-19(2)6-7-20(27)12(18(26)28-15(20)13(11)19)8-25-10-24-14-16(21)22-9-23-17(14)25/h9-10,12,15,27H,3-8H2,1-2H3,(H2,21,22,23)/t12?,15?,19?,20-/m1/s1.
What are the key properties of (3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
(3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 383.45 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 56654014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).