[(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol

C10H11N5O4 — CID 176801448

IUPAC[(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C2OO[C@@H]21
InChIInChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(18-19-7)4(1-16)17-10/h2-4,6-7,10,16H,1H2,(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
InChIKeyBPUSYOCZMJWDMZ-HMEJCUHCSA-N
MW265.23 g/mol
LogP-1.00
Rot. Bonds2

About [(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol

[(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol (PubChem CID 176801448) has the molecular formula C10H11N5O4 and a molecular weight of 265.23 g/mol. Its IUPAC name is [(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol
PubChem CID176801448
Molecular FormulaC10H11N5O4
Molecular Weight265.23 g/mol
Exact Mass265.08
IUPAC Name[(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C2OO[C@@H]21
InChIInChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(18-19-7)4(1-16)17-10/h2-4,6-7,10,16H,1H2,(H2,11,12,13)/t4-,6?,7+,10-/m1/s1
InChIKeyBPUSYOCZMJWDMZ-HMEJCUHCSA-N
XLogP-1.00
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol
CID 162472543
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
[(1R,2S,4R,5R)-4-(6-aminopurin-9-yl)-3,6-dioxabicyclo[3.2.0]heptan-2-yl]methanol
CID 10563492
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol?
The IUPAC name of [(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol (CID 176801448) is [(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol.
What is the SMILES notation for [(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol?
The canonical SMILES for [(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C2OO[C@@H]21.
What is the InChIKey of [(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol?
The InChIKey is BPUSYOCZMJWDMZ-HMEJCUHCSA-N. The full InChI is InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(18-19-7)4(1-16)17-10/h2-4,6-7,10,16H,1H2,(H2,11,12,13)/t4-,6?,7+,10-/m1/s1.
What are the key properties of [(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol?
[(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol has a molecular weight of 265.23 g/mol, XLogP of -1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S)-4-(6-aminopurin-9-yl)-3,6,7-trioxabicyclo[3.2.0]heptan-2-yl]methanol is sourced from PubChem (CID 176801448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).