(4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol

C12H15N5O4 — CID 146429677

IUPAC(4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILESNc1ncnc2c1ncn2CC12CO[C@@](CO)(CO1)C2O
InChIInChI=1S/C12H15N5O4/c13-8-7-9(15-5-14-8)17(6-16-7)1-11-3-21-12(2-18,4-20-11)10(11)19/h5-6,10,18-19H,1-4H2,(H2,13,14,15)/t10?,11?,12-/m0/s1
InChIKeySXQYUIFBGMHACA-MCIGGMRASA-N
MW293.28 g/mol
LogP-1.70
Rot. Bonds3

About (4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol

(4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol (PubChem CID 146429677) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is (4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name(4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
PubChem CID146429677
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name(4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILESNc1ncnc2c1ncn2CC12CO[C@@](CO)(CO1)C2O
InChIInChI=1S/C12H15N5O4/c13-8-7-9(15-5-14-8)17(6-16-7)1-11-3-21-12(2-18,4-20-11)10(11)19/h5-6,10,18-19H,1-4H2,(H2,13,14,15)/t10?,11?,12-/m0/s1
InChIKeySXQYUIFBGMHACA-MCIGGMRASA-N
XLogP-1.70
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol with MolForge

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Related Compounds

(2R,3S,4S,5S)-2-[(6-aminopurin-9-yl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11507438
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
CID 11425524
[(1S,3R)-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 162781865
[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
CID 3011506
[3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]methanol
CID 19775067
[3-(6-aminopurin-9-yl)propyl-dimethylsilyl]methanol
CID 10061415
(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 163916891
2-[(6-aminopurin-9-yl)methyl]propane-1,2,3-triol
CID 14283773
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
6-[(6-aminopurin-9-yl)methyl]-2-hydroxy-2-oxo-1,4,2λ5-dioxaphosphinan-3-one
CID 10542134
[5-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxolan-3-yl]methanol
CID 11630346

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of (4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol (CID 146429677) is (4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol.
What is the SMILES notation for (4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for (4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol is Nc1ncnc2c1ncn2CC12CO[C@@](CO)(CO1)C2O.
What is the InChIKey of (4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The InChIKey is SXQYUIFBGMHACA-MCIGGMRASA-N. The full InChI is InChI=1S/C12H15N5O4/c13-8-7-9(15-5-14-8)17(6-16-7)1-11-3-21-12(2-18,4-20-11)10(11)19/h5-6,10,18-19H,1-4H2,(H2,13,14,15)/t10?,11?,12-/m0/s1.
What are the key properties of (4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
(4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol has a molecular weight of 293.28 g/mol, XLogP of -1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(6-aminopurin-9-yl)methyl]-4-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 146429677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).