(3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol

C12H15N5O5 — CID 25105571

IUPAC(3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2[C@H](O)CO[C@]2(CO)[C@H]1O
InChIInChI=1S/C12H15N5O5/c13-9-6-10(15-3-14-9)17(4-16-6)11-7(20)12(2-18)8(22-11)5(19)1-21-12/h3-5,7-8,11,18-20H,1-2H2,(H2,13,14,15)/t5-,7+,8-,11-,12-/m1/s1
InChIKeyLFFAJVVSSMGTTC-QAQDZTRVSA-N
MW309.28 g/mol
LogP-2.21
Rot. Bonds2

About (3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol

(3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol (PubChem CID 25105571) has the molecular formula C12H15N5O5 and a molecular weight of 309.28 g/mol. Its IUPAC name is (3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol.

Molecular Properties

Compound Name(3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
PubChem CID25105571
Molecular FormulaC12H15N5O5
Molecular Weight309.28 g/mol
Exact Mass309.11
IUPAC Name(3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@@H]2[C@H](O)CO[C@]2(CO)[C@H]1O
InChIInChI=1S/C12H15N5O5/c13-9-6-10(15-3-14-9)17(4-16-6)11-7(20)12(2-18)8(22-11)5(19)1-21-12/h3-5,7-8,11,18-20H,1-2H2,(H2,13,14,15)/t5-,7+,8-,11-,12-/m1/s1
InChIKeyLFFAJVVSSMGTTC-QAQDZTRVSA-N
XLogP-2.21
TPSA148.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-2.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol with MolForge

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Related Compounds

(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
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CID 57078975
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 3009858
(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
CID 11425524
(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
[(1S,3R)-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 162781865
(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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol?
The IUPAC name of (3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol (CID 25105571) is (3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol.
What is the SMILES notation for (3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol?
The canonical SMILES for (3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2[C@H](O)CO[C@]2(CO)[C@H]1O.
What is the InChIKey of (3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol?
The InChIKey is LFFAJVVSSMGTTC-QAQDZTRVSA-N. The full InChI is InChI=1S/C12H15N5O5/c13-9-6-10(15-3-14-9)17(4-16-6)11-7(20)12(2-18)8(22-11)5(19)1-21-12/h3-5,7-8,11,18-20H,1-2H2,(H2,13,14,15)/t5-,7+,8-,11-,12-/m1/s1.
What are the key properties of (3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol?
(3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol has a molecular weight of 309.28 g/mol, XLogP of -2.21, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5R,6R,6aR)-5-(6-aminopurin-9-yl)-6a-(hydroxymethyl)-3,3a,5,6-tetrahydro-2H-furo[3,2-b]furan-3,6-diol is sourced from PubChem (CID 25105571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).