(3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol

C11H13N5O2S — CID 59901097

IUPAC(3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol
SMILESNc1ncnc2c1ncn2[C@H]1CO[C@H]2[C@@H]1OC[C@H]2S
InChIInChI=1S/C11H13N5O2S/c12-10-7-11(14-3-13-10)16(4-15-7)5-1-17-9-6(19)2-18-8(5)9/h3-6,8-9,19H,1-2H2,(H2,12,13,14)/t5-,6+,8+,9+/m0/s1
InChIKeyLZQCROYPLWDYLE-HIORRCEOSA-N
MW279.33 g/mol
LogP0.05
Rot. Bonds1

About (3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol

(3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol (PubChem CID 59901097) has the molecular formula C11H13N5O2S and a molecular weight of 279.33 g/mol. Its IUPAC name is (3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol.

Molecular Properties

Compound Name(3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol
PubChem CID59901097
Molecular FormulaC11H13N5O2S
Molecular Weight279.33 g/mol
Exact Mass279.08
IUPAC Name(3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol
SMILESNc1ncnc2c1ncn2[C@H]1CO[C@H]2[C@@H]1OC[C@H]2S
InChIInChI=1S/C11H13N5O2S/c12-10-7-11(14-3-13-10)16(4-15-7)5-1-17-9-6(19)2-18-8(5)9/h3-6,8-9,19H,1-2H2,(H2,12,13,14)/t5-,6+,8+,9+/m0/s1
InChIKeyLZQCROYPLWDYLE-HIORRCEOSA-N
XLogP0.05
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol with MolForge

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Related Compounds

3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol;dihydrochloride
CID 23209333
(2R,3R,4R)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 11425245
9-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]purin-6-amine
CID 10584868
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 10660443
(4R)-3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 135258372
(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxan-3-ol
CID 11460257
9-cyclopent-2-en-1-ylpurin-6-amine
CID 15673657
(1R,2S,3S)-3-(6-aminopurin-9-yl)cyclopentane-1,2-diol;hydrochloride
CID 67400783
[(1R,2S,4R,5R)-4-(6-aminopurin-9-yl)-3,6-dioxabicyclo[3.2.0]heptan-2-yl]methanol
CID 10563492
6-(6-aminopurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 142072673
(3S,6S)-6-(6-aminopurin-9-yl)-3,6-dihydro-2H-pyran-3-ol
CID 10775981
(3S,6R)-6-(6-aminopurin-9-yl)-3,6-dihydro-2H-pyran-3-ol
CID 10752094

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol?
The IUPAC name of (3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol (CID 59901097) is (3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol.
What is the SMILES notation for (3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol?
The canonical SMILES for (3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol is Nc1ncnc2c1ncn2[C@H]1CO[C@H]2[C@@H]1OC[C@H]2S.
What is the InChIKey of (3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol?
The InChIKey is LZQCROYPLWDYLE-HIORRCEOSA-N. The full InChI is InChI=1S/C11H13N5O2S/c12-10-7-11(14-3-13-10)16(4-15-7)5-1-17-9-6(19)2-18-8(5)9/h3-6,8-9,19H,1-2H2,(H2,12,13,14)/t5-,6+,8+,9+/m0/s1.
What are the key properties of (3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol?
(3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol has a molecular weight of 279.33 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aS)-3-(6-aminopurin-9-yl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-thiol is sourced from PubChem (CID 59901097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).