9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine

C22H21N5O3Sn — CID 125125739

IUPAC9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2[C@@H]1C[C@H]2O[Sn](c3ccccc3)(c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C10H11N5O3.2C6H5.Sn/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7;2*1-2-4-6-5-3-1;/h3-7H,1-2H2,(H2,11,12,13);2*1-5H;/q-2;;;+2/t5-,6-,7+;;;/m1.../s1
InChIKeyZRKMLPQXPCPPBB-YNDMERRNSA-N
MW522.15 g/mol
LogP1.37
Rot. Bonds3

About 9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine

9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine (PubChem CID 125125739) has the molecular formula C22H21N5O3Sn and a molecular weight of 522.15 g/mol. Its IUPAC name is 9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine
PubChem CID125125739
Molecular FormulaC22H21N5O3Sn
Molecular Weight522.15 g/mol
Exact Mass523.07
IUPAC Name9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2[C@@H]1C[C@H]2O[Sn](c3ccccc3)(c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C10H11N5O3.2C6H5.Sn/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7;2*1-2-4-6-5-3-1;/h3-7H,1-2H2,(H2,11,12,13);2*1-5H;/q-2;;;+2/t5-,6-,7+;;;/m1.../s1
InChIKeyZRKMLPQXPCPPBB-YNDMERRNSA-N
XLogP1.37
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.15
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine with MolForge

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Related Compounds

9-[(4aR,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]purin-6-amine
CID 140503398
9-(2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-amine
CID 171320783
9-[(6aR,8R,9aS)-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 11081526
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 143417477
5-(6-aminopurin-9-yl)-2-[(E)-hydroxyiminomethyl]oxolan-3-ol
CID 20844825
(3S,5R,7S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 173496028
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
9-[(2R,5R)-4,5-diethyloxolan-2-yl]purin-6-amine
CID 58159383
9-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]purin-6-amine
CID 10584868
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627

Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine?
The IUPAC name of 9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine (CID 125125739) is 9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine.
What is the SMILES notation for 9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine?
The canonical SMILES for 9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine is Nc1ncnc2c1ncn2[C@@H]1C[C@H]2O[Sn](c3ccccc3)(c3ccccc3)OC[C@H]2O1.
What is the InChIKey of 9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine?
The InChIKey is ZRKMLPQXPCPPBB-YNDMERRNSA-N. The full InChI is InChI=1S/C10H11N5O3.2C6H5.Sn/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7;2*1-2-4-6-5-3-1;/h3-7H,1-2H2,(H2,11,12,13);2*1-5H;/q-2;;;+2/t5-,6-,7+;;;/m1.../s1.
What are the key properties of 9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine?
9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine has a molecular weight of 522.15 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4aR,6S,7aR)-2,2-diphenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxastannin-6-yl]purin-6-amine is sourced from PubChem (CID 125125739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).