(6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C32H52N10O9Si2 — CID 157475748

IUPAC(6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)C2O[Si](C(C)C)(C(C)C)O1.Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C(O)[C@H]1O
InChIInChI=1S/C22H39N5O5Si2.C10H13N5O4/c1-12(2)33(13(3)4)29-9-16-19(31-34(32-33,14(5)6)15(7)8)18(28)22(30-16)27-11-26-17-20(23)24-10-25-21(17)27;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h10-16,18-19,22,28H,9H2,1-8H3,(H2,23,24,25);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t16-,18+,19?,22-;4-,6?,7+,10-/m00/s1
InChIKeyBVONKRDIKDXAIA-AVMIOWHUSA-N
MW777.00 g/mol
LogP1.64
Rot. Bonds7

About (6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 157475748) has the molecular formula C32H52N10O9Si2 and a molecular weight of 777.00 g/mol. Its IUPAC name is (6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID157475748
Molecular FormulaC32H52N10O9Si2
Molecular Weight777.00 g/mol
Exact Mass776.35
IUPAC Name(6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)C2O[Si](C(C)C)(C(C)C)O1.Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C(O)[C@H]1O
InChIInChI=1S/C22H39N5O5Si2.C10H13N5O4/c1-12(2)33(13(3)4)29-9-16-19(31-34(32-33,14(5)6)15(7)8)18(28)22(30-16)27-11-26-17-20(23)24-10-25-21(17)27;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h10-16,18-19,22,28H,9H2,1-8H3,(H2,23,24,25);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t16-,18+,19?,22-;4-,6?,7+,10-/m00/s1
InChIKeyBVONKRDIKDXAIA-AVMIOWHUSA-N
XLogP1.64
TPSA266.31 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.00
LogP ≤ 51.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(6aR,8R,9aR)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 2783865
(6aR,8S)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 59891160
2-[[8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]oxy]ethanol
CID 22592794
(6aR,8R,9S,9aR)-8-(6-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 15051907
9-[(6aR,8R,9aS)-9-methylselanyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-amine
CID 162465120
(6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
CID 10697793
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(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
9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethylsulfanyl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-amine
CID 11479135

Frequently Asked Questions

What is the IUPAC name of (6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 157475748) is (6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)C2O[Si](C(C)C)(C(C)C)O1.Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C(O)[C@H]1O.
What is the InChIKey of (6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BVONKRDIKDXAIA-AVMIOWHUSA-N. The full InChI is InChI=1S/C22H39N5O5Si2.C10H13N5O4/c1-12(2)33(13(3)4)29-9-16-19(31-34(32-33,14(5)6)15(7)8)18(28)22(30-16)27-11-26-17-20(23)24-10-25-21(17)27;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h10-16,18-19,22,28H,9H2,1-8H3,(H2,23,24,25);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t16-,18+,19?,22-;4-,6?,7+,10-/m00/s1.
What are the key properties of (6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 777.00 g/mol, XLogP of 1.64, 7 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8S,9R)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 157475748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).